Home > Compound List > Compound details
1405-87-4 molecular structure
click picture or here to close

(4R)-4-[(2S)-2-({2-[(1-amino-2-methylbutyl)amino]-4,5-dihydro-1,3-thiazol-4-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

ChemBase ID: 130515
Molecular Formular: C66H103N18O16S
Molecular Mass: 1436.70002
Monoisotopic Mass: 1435.75201531
SMILES and InChIs

SMILES:
O=C(O)C[C@@H]1NC(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](CCCCNC(=O)[C@@H](CC(=O)N)NC1=O)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C1N=C(SC1)[N]C(N)C(C)CC)C(C)CC)C(C)CC
Canonical SMILES:
NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)C(CC)C)Cc1ccccc1)Cc1c[nH]cn1)CC(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)C1CSC(=N1)[N]C(C(CC)C)N)CC(C)C)CCC(=O)O
InChI:
InChI=1S/C66H103N18O16S/c1-9-35(6)52(83-58(93)42(22-23-50(86)87)74-59(94)43(26-34(4)5)76-63(98)48-32-101-66(81-48)84-54(69)37(8)11-3)64(99)75-40-20-15-16-25-71-55(90)46(29-49(68)85)78-62(97)47(30-51(88)89)79-61(96)45(28-39-31-70-33-72-39)77-60(95)44(27-38-18-13-12-14-19-38)80-65(100)53(36(7)10-2)82-57(92)41(21-17-24-67)73-56(40)91/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,85)(H,70,72)(H,71,90)(H,73,91)(H,74,94)(H,75,99)(H,76,98)(H,77,95)(H,78,97)(H,79,96)(H,80,100)(H,82,92)(H,83,93)(H,86,87)(H,88,89)/t35?,36?,37?,40-,41+,42+,43-,44+,45-,46-,47+,48?,52-,53-,54?/m0/s1
InChIKey:
VLSLPOVWXGFOFO-XDEZYTCSSA-N

Cite this record

CBID:130515 http://www.chembase.cn/molecule-130515.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-[(2S)-2-({2-[(1-amino-2-methylbutyl)amino]-4,5-dihydro-1,3-thiazol-4-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-15-(butan-2-yl)-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
IUPAC Traditional name
(4R)-4-[(2S)-2-({2-[(1-amino-2-methylbutyl)amino]-4,5-dihydro-1,3-thiazol-4-yl}formamido)-4-methylpentanamido]-4-{[(1S)-1-{[(3S,6R,9S,12R,15S,18R,21S)-18-(3-aminopropyl)-12-benzyl-3-(carbamoylmethyl)-6-(carboxymethyl)-9-(1H-imidazol-4-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-15-(sec-butyl)-1,4,7,10,13,16,19-heptaazacyclopentacosan-21-yl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
Brand Name
Baciim
Synonyms
Bacitracin
CAS Number
1405-87-4
PubChem SID
162224794
PubChem CID
439542
71308316
ATC CODE
R02AB04
J01XX10
D06AX05
QA07AA93
CHEMBL
1200558
Chemspider ID
10481985
DrugBank ID
DB00626
KEGG ID
D00128
Unique Ingredient Identifier
58H6RWO52I
Wikipedia Title
Bacitracin

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1895123  H Acceptors 21 
H Donor 17  LogD (pH = 5.5) -6.9310865 
LogD (pH = 7.4) -7.348993  Log P -6.8802624 
Molar Refractivity 365.7503 cm3 Polarizability 143.88235 Å3
Polar Surface Area 540.1 Å2 Rotatable Bonds 31 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
Topical, intramuscular expand Show data source
Legal Status
OTC/?-only expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle