Home > Compound List > Compound details
862189-95-5 molecular structure
click picture or here to close

[(2S)-2-(methionylisoleucylarginylamino)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}hexanoyl]-α-aspartyl-α-glutamylasparagylalanylphenylalanylisoleucylleucine

ChemBase ID: 796174
Molecular Formular: C66H107N17O18S
Molecular Mass: 1458.72388
Monoisotopic Mass: 1457.77007067
SMILES and InChIs

SMILES:
N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@@H](C)CC)Cc1ccccc1)C)CC(=O)N)CCC(=O)O)CC(=O)O)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCCNC(=N)N)[C@@H](C)CC)CCSC
Canonical SMILES:
CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccccc1)C)CC(=O)N)CCC(=O)O)CC(=O)O)CCCCNC(=O)[C@@H]1N=CC[C@H]1C)CCCNC(=N)N)[C@H](CC)C)N
InChI:
InChI=1S/C66H107N17O18S/c1-10-35(5)52(82-55(90)40(67)25-29-102-9)63(98)77-42(21-17-27-73-66(69)70)56(91)75-41(20-15-16-26-72-62(97)51-37(7)24-28-71-51)57(92)80-46(33-50(87)88)60(95)76-43(22-23-49(85)86)58(93)79-45(32-48(68)84)59(94)74-38(8)54(89)78-44(31-39-18-13-12-14-19-39)61(96)83-53(36(6)11-2)64(99)81-47(65(100)101)30-34(3)4/h12-14,18-19,28,34-38,40-47,51-53H,10-11,15-17,20-27,29-33,67H2,1-9H3,(H2,68,84)(H,72,97)(H,74,94)(H,75,91)(H,76,95)(H,77,98)(H,78,89)(H,79,93)(H,80,92)(H,81,99)(H,82,90)(H,83,96)(H,85,86)(H,87,88)(H,100,101)(H4,69,70,73)/t35-,36-,37+,38-,40-,41-,42-,43-,44-,45-,46-,47-,51+,52-,53-/m0/s1
InChIKey:
JVZWJJIQVHUBOS-GZMSJHGLSA-N

Cite this record

CBID:796174 http://www.chembase.cn/molecule-796174.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2S)-2-(methionylisoleucylarginylamino)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}hexanoyl]-α-aspartyl-α-glutamylasparagylalanylphenylalanylisoleucylleucine
IUPAC Traditional name
[(2S)-2-(methionylisoleucylarginylamino)-6-{[(2R,3R)-3-methyl-3,4-dihydro-2H-pyrrol-2-yl]formamido}hexanoyl]-α-aspartyl-α-glutamylasparagylalanylphenylalanylisoleucylleucine
Synonyms
MIRODENAFIL
CAS Number
862189-95-5

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.993893  H Acceptors 23 
H Donor 19  LogD (pH = 5.5) -8.429832 
LogD (pH = 7.4) -10.126995  Log P -7.930124 
Molar Refractivity 380.1362 cm3 Polarizability 144.90648 Å3
Polar Surface Area 575.37 Å2 Rotatable Bonds 49 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

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