2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

C34H50N8O7 — CID 163061673

IUPAC2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
SMILESCCC(C)C1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(CC(N)=O)NC1=O
InChIInChI=1S/C34H50N8O7/c1-7-19(6)29-34(49)40-25(14-26(35)43)30(45)37-16-27(44)38-24(13-20-15-36-22-11-9-8-10-21(20)22)31(46)39-23(12-17(2)3)32(47)41-28(18(4)5)33(48)42-29/h8-11,15,17-19,23-25,28-29,36H,7,12-14,16H2,1-6H3,(H2,35,43)(H,37,45)(H,38,44)(H,39,46)(H,40,49)(H,41,47)(H,42,48)/t19?,23-,24-,25?,28+,29?/m0/s1
InChIKeyVWJJKUCKVPIGRH-KNUFXPFYSA-N
MW682.82 g/mol
LogP-0.11
Rot. Bonds9

About 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide (PubChem CID 163061673) has the molecular formula C34H50N8O7 and a molecular weight of 682.82 g/mol. Its IUPAC name is 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide.

Molecular Properties

Compound Name2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
PubChem CID163061673
Molecular FormulaC34H50N8O7
Molecular Weight682.82 g/mol
Exact Mass682.38
IUPAC Name2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
SMILESCCC(C)C1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(CC(N)=O)NC1=O
InChIInChI=1S/C34H50N8O7/c1-7-19(6)29-34(49)40-25(14-26(35)43)30(45)37-16-27(44)38-24(13-20-15-36-22-11-9-8-10-21(20)22)31(46)39-23(12-17(2)3)32(47)41-28(18(4)5)33(48)42-29/h8-11,15,17-19,23-25,28-29,36H,7,12-14,16H2,1-6H3,(H2,35,43)(H,37,45)(H,38,44)(H,39,46)(H,40,49)(H,41,47)(H,42,48)/t19?,23-,24-,25?,28+,29?/m0/s1
InChIKeyVWJJKUCKVPIGRH-KNUFXPFYSA-N
XLogP-0.11
TPSA233.48 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.82
LogP ≤ 5-0.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Analyze 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide with MolForge

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Related Compounds

2-[(2S,8S,11S,14R,17S)-17-[(1R)-1-hydroxyethyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923908
6-butan-2-yl-18-(1H-indol-3-ylmethyl)-9,12-dimethyl-3,15-bis(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 85262850
2-[(2R,8R,11S,14R)-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 10626877
2-[(2S,5R,8S,11S,14R,17S)-5-[3-(carbamoylamino)propyl]-8-(1H-indol-3-ylmethyl)-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-17-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 155923951
(3S,6S,9S)-3-[(2S)-butan-2-yl]-6-(1H-indol-3-ylmethyl)-9-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 24853752
2-[(2S,5S,8S)-8-[(1R)-1-hydroxyethyl]-5-(1H-indol-3-ylmethyl)-3,6,9-trioxo-1,4,7-triazonan-2-yl]acetamide
CID 58652476
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
2-[(3R,9S,12S,15S,18S,21S)-3-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-methyl-9-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-18-yl]acetamide
CID 162977270
(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36R)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide;(3R,6S,9S,12S,15R,18R,21S,24S,30S,33S,36R)-12,24-bis(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-30-(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
CID 159026482
(3R,6S,9S,12S,15S,18S,21S,24S,30S,33S,36S)-12-(4-aminobutyl)-21-(2-amino-2-oxoethyl)-33-[(2S)-butan-2-yl]-24,30-bis(hydroxymethyl)-9,18-bis(1H-indol-3-ylmethyl)-36-(naphthalen-2-ylmethyl)-5,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-6,15-di(propan-2-yl)-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacontane-3-carboxamide
CID 153485226
15-benzyl-9-butan-2-yl-12-methyl-3-(2-methylpropyl)-6-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 163114463
2-[(2S,5R,8R,11S,14R,17R,20S,23S,26S)-5-(2-amino-2-oxoethyl)-11,23-bis[(1R)-1-hydroxyethyl]-20-(1H-indol-3-ylmethyl)-26-methyl-8,14-bis(2-methylpropyl)-17-octyl-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]acetamide
CID 16741430

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?
The IUPAC name of 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide (CID 163061673) is 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide.
What is the SMILES notation for 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?
The canonical SMILES for 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide is CCC(C)C1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(CC(N)=O)NC1=O.
What is the InChIKey of 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?
The InChIKey is VWJJKUCKVPIGRH-KNUFXPFYSA-N. The full InChI is InChI=1S/C34H50N8O7/c1-7-19(6)29-34(49)40-25(14-26(35)43)30(45)37-16-27(44)38-24(13-20-15-36-22-11-9-8-10-21(20)22)31(46)39-23(12-17(2)3)32(47)41-28(18(4)5)33(48)42-29/h8-11,15,17-19,23-25,28-29,36H,7,12-14,16H2,1-6H3,(H2,35,43)(H,37,45)(H,38,44)(H,39,46)(H,40,49)(H,41,47)(H,42,48)/t19?,23-,24-,25?,28+,29?/m0/s1.
What are the key properties of 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide?
2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide has a molecular weight of 682.82 g/mol, XLogP of -0.11, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8S,11S,14R)-17-butan-2-yl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-14-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide is sourced from PubChem (CID 163061673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).