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162224753 molecular structure
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(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid

ChemBase ID: 130474
Molecular Formular: C49H64N10O11S2
Molecular Mass: 1033.22286
Monoisotopic Mass: 1032.41974492
SMILES and InChIs

SMILES:
C[C@@H](O)[C@@H](C(=O)O)NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@H](N)Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(C)O)C(=O)N1
Canonical SMILES:
NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CSSC[C@@H](NC(=O)[C@H](NC1=O)C(O)C)C(=O)N[C@H](C(=O)O)[C@H](O)C)NC(=O)[C@@H](Cc1ccccc1)N)Cc1c[nH]c2c1cccc2
InChI:
InChI=1S/C49H64N10O11S2/c1-27(60)40-48(68)57-39(47(67)59-41(28(2)61)49(69)70)26-72-71-25-38(56-42(62)33(51)21-29-13-5-3-6-14-29)46(66)54-36(22-30-15-7-4-8-16-30)44(64)55-37(23-31-24-52-34-18-10-9-17-32(31)34)45(65)53-35(43(63)58-40)19-11-12-20-50/h3-10,13-18,24,27-28,33,35-41,52,60-61H,11-12,19-23,25-26,50-51H2,1-2H3,(H,53,65)(H,54,66)(H,55,64)(H,56,62)(H,57,68)(H,58,63)(H,59,67)(H,69,70)/t27?,28-,33-,35+,36+,37-,38+,39+,40+,41+/m1/s1
InChIKey:
KEKAEHDXIJNAIJ-TWVRELQASA-N

Cite this record

CBID:130474 http://www.chembase.cn/molecule-130474.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid
IUPAC Traditional name
(2S,3R)-2-{[(4R,7S,10S,13R,16S,19R)-19-[(2R)-2-amino-3-phenylpropanamido]-10-(4-aminobutyl)-16-benzyl-7-(1-hydroxyethyl)-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosan-4-yl]formamido}-3-hydroxybutanoic acid
Synonyms
Octreotate
PubChem SID
162224753
PubChem CID
71308309
Wikipedia Title
Octreotate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.003149  H Acceptors 13 
H Donor 13  LogD (pH = 5.5) -5.2879715 
LogD (pH = 7.4) -3.6180282  Log P -3.184091 
Molar Refractivity 269.637 cm3 Polarizability 106.91813 Å3
Polar Surface Area 349.29 Å2 Rotatable Bonds 17 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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