3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid

C36H51N7O9S — CID 159042988

IUPAC3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)CC1=O
InChIInChI=1S/C36H51N7O9S/c1-18(2)12-26-28(44)14-21(13-22-15-38-24-9-7-6-8-23(22)24)34(50)40-25(10-11-30(46)47)35(51)42-27(32(37)48)16-53-17-29(45)39-20(5)33(49)43-31(19(3)4)36(52)41-26/h6-9,15,18-21,25-27,31,38H,10-14,16-17H2,1-5H3,(H2,37,48)(H,39,45)(H,40,50)(H,41,52)(H,42,51)(H,43,49)(H,46,47)/t20-,21-,25+,26-,27-,31+/m0/s1
InChIKeyJWHMRGQHZROVIP-VJXXWJDPSA-N
MW757.91 g/mol
LogP0.53
Rot. Bonds9

About 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid

3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid (PubChem CID 159042988) has the molecular formula C36H51N7O9S and a molecular weight of 757.91 g/mol. Its IUPAC name is 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid
PubChem CID159042988
Molecular FormulaC36H51N7O9S
Molecular Weight757.91 g/mol
Exact Mass757.35
IUPAC Name3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid
SMILESCC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)CC1=O
InChIInChI=1S/C36H51N7O9S/c1-18(2)12-26-28(44)14-21(13-22-15-38-24-9-7-6-8-23(22)24)34(50)40-25(10-11-30(46)47)35(51)42-27(32(37)48)16-53-17-29(45)39-20(5)33(49)43-31(19(3)4)36(52)41-26/h6-9,15,18-21,25-27,31,38H,10-14,16-17H2,1-5H3,(H2,37,48)(H,39,45)(H,40,50)(H,41,52)(H,42,51)(H,43,49)(H,46,47)/t20-,21-,25+,26-,27-,31+/m0/s1
InChIKeyJWHMRGQHZROVIP-VJXXWJDPSA-N
XLogP0.53
TPSA258.75 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 50.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,8S,11R,14R,17S,20R)-14-(4-aminobutyl)-8-benzyl-17-[(1R)-1-hydroxyethyl]-11-(1H-indol-3-ylmethyl)-5-methyl-3,6,9,12,15,18-hexaoxo-1-thia-4,7,10,16,19-pentazacyclohenicosane-20-carboxamide
CID 159965873
(3S,6S,9S,12S,15S,18S,24R,27S,30S,33S,36S,39S)-9-benzyl-12-(1H-imidazol-4-ylmethyl)-30-(1H-indol-3-ylmethyl)-10,18-dimethyl-3,15-bis(2-methylpropyl)-2,5,8,11,14,17,20,26,29,32,35,38-dodecaoxo-36-[(4-phenylphenyl)methyl]-6,27,33-tri(propan-2-yl)-22-thia-1,4,7,10,13,16,19,25,28,31,34,37-dodecazabicyclo[37.3.0]dotetracontane-24-carboxamide
CID 176862452
(3R,6S,9S,15S,18R,21S,24S,27S,30S,33S,36S)-N-(2-amino-2-oxoethyl)-9,36-dibenzyl-21-(hydroxymethyl)-12,24,33-tris[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-10,18-dimethyl-6,30-bis(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-27-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
CID 171425250
3-[(5S,8S,11S,14S,17S,20S,26S,29S,32R)-17-(2-amino-2-oxoethyl)-32-carbamoyl-11,29-bis[(4-hydroxyphenyl)methyl]-5-methyl-8-(2-methylpropyl)-26-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30-decaoxo-20-propan-2-yl-1-thia-4,7,10,13,16,19,22,25,28,31-decazacyclotritriacont-14-yl]propanoic acid
CID 100984951
3-[(5S,8S,11S,14R,17S,20S,23S,26S,29R,32S,35S,38S,41R)-41-[(2-amino-2-oxoethyl)carbamoyl]-8,23-dibenzyl-26,35-bis[(4-hydroxyphenyl)methyl]-32-(1H-indol-3-ylmethyl)-7,10,11,13,14,22,28,29-octamethyl-38-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-20-propan-2-yl-5-[(3,4,5-trifluorophenyl)methyl]-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-17-yl]propanoic acid
CID 130415791
(3R,6S,9R,12R,15R,18S,24S,27S,30S)-21,24,27-tris(3-aminopropyl)-6-benzyl-30-[(1R)-1-hydroxyethyl]-18-(1H-indol-3-ylmethyl)-15-methyl-3,9,12-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25-nonazacyclotriacontane-2,5,8,11,14,17,20,23,26,29-decone
CID 167653943
2-[(4S,7R,10R,13R,16R,19R,22R,25R,28R,31S)-31-amino-13,19-bis(4-aminobutyl)-16,28-bis(3-amino-3-oxopropyl)-25-[(2S)-butan-2-yl]-4-carbamoyl-22-(1H-indol-3-ylmethyl)-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30-nonaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29-nonazacyclodotriacont-10-yl]acetic acid
CID 11521013
3-(1H-indol-3-ylmethyl)-6,18-dimethyl-12-(2-methylpropyl)-9,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclotricosane-2,5,8,11,14,17,20-heptone
CID 73108939
2-[(2R,5S,8R,11S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10556386
2-[(2R,5S,8R,11S,14R)-5-[(1R)-1-hydroxyethyl]-14-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10699031
(3S,6S,9S,12S)-3-benzyl-12-(1H-indol-3-ylmethyl)-9-methyl-6-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102296395
(1R,4S,5S,8S,11R,12R,15S,21S,22R,25S,28R,33S,36S,41S,44R)-11-[[(3S,6S,9R,15S,18R)-18-amino-15-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-6-propan-2-yl-1-thia-4,7,10,13,16-pentazacyclononadecane-3-carbonyl]amino]-44-[(2R)-butan-2-yl]-41-(2-carboxyethyl)-4,12,22,28-tetramethyl-8,36-bis(2-methylpropyl)-7,10,16,19,27,30,32,35,38,40,43,46-dodecaoxo-33-propan-2-yl-3,13,23-trithia-6,9,17,20,26,29,31,34,37,39,42,45-dodecazatricyclo[19.9.8.85,15]hexatetracontane-25-carboxylic acid
CID 162912843

Frequently Asked Questions

What is the IUPAC name of 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid?
The IUPAC name of 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid (CID 159042988) is 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid.
What is the SMILES notation for 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid?
The canonical SMILES for 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid is CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)CC1=O.
What is the InChIKey of 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid?
The InChIKey is JWHMRGQHZROVIP-VJXXWJDPSA-N. The full InChI is InChI=1S/C36H51N7O9S/c1-18(2)12-26-28(44)14-21(13-22-15-38-24-9-7-6-8-23(22)24)34(50)40-25(10-11-30(46)47)35(51)42-27(32(37)48)16-53-17-29(45)39-20(5)33(49)43-31(19(3)4)36(52)41-26/h6-9,15,18-21,25-27,31,38H,10-14,16-17H2,1-5H3,(H2,37,48)(H,39,45)(H,40,50)(H,41,52)(H,42,51)(H,43,49)(H,46,47)/t20-,21-,25+,26-,27-,31+/m0/s1.
What are the key properties of 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid?
3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid has a molecular weight of 757.91 g/mol, XLogP of 0.53, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S,8R,11S,14S,17R,20R)-20-carbamoyl-14-(1H-indol-3-ylmethyl)-5-methyl-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-8-propan-2-yl-1-thia-4,7,10,16,19-pentazacyclohenicos-17-yl]propanoic acid is sourced from PubChem (CID 159042988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).