(2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione

C31H43N7O4 — CID 101472037

IUPAC(2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2cc(nn2)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C31H43N7O4/c1-5-22(39)11-7-6-8-14-25-30(41)35-27(16-21-17-32-24-13-10-9-12-23(21)24)31(42)34-26(15-19(2)3)28-18-38(37-36-28)20(4)29(40)33-25/h9-10,12-13,17-20,25-27,32H,5-8,11,14-16H2,1-4H3,(H,33,40)(H,34,42)(H,35,41)/t20-,25+,26-,27+/m1/s1
InChIKeyLHFWRXFYNCEUQS-YJECHUCRSA-N
MW577.73 g/mol
LogP3.68
Rot. Bonds11

About (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione

(2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione (PubChem CID 101472037) has the molecular formula C31H43N7O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione.

Molecular Properties

Compound Name(2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
PubChem CID101472037
Molecular FormulaC31H43N7O4
Molecular Weight577.73 g/mol
Exact Mass577.34
IUPAC Name(2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2cc(nn2)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIInChI=1S/C31H43N7O4/c1-5-22(39)11-7-6-8-14-25-30(41)35-27(16-21-17-32-24-13-10-9-12-23(21)24)31(42)34-26(15-19(2)3)28-18-38(37-36-28)20(4)29(40)33-25/h9-10,12-13,17-20,25-27,32H,5-8,11,14-16H2,1-4H3,(H,33,40)(H,34,42)(H,35,41)/t20-,25+,26-,27+/m1/s1
InChIKeyLHFWRXFYNCEUQS-YJECHUCRSA-N
XLogP3.68
TPSA150.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.73
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione with MolForge

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Related Compounds

(3S,6S,9S)-3-(1H-indol-3-ylmethyl)-9,10-dimethyl-1-(2-methylpropyl)-6-(6-oxooctyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 71456966
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
(3S,6R,9S,12R,15S,18R,21S,24R)-3-(hydroxymethyl)-9,15,21-tris(1H-indol-3-ylmethyl)-6,12,18-trimethyl-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 100961527
N-[1-amino-4-[(2S,5S)-5-(1H-indol-3-ylmethyl)-3,6-dioxopiperazin-2-yl]butyl]hexanamide
CID 175039590
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
(3R,6S,9R,12S,15R,18S)-3,9,15-tris(4-aminobutyl)-6,12,18-tris(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 102280921
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
2-[3-[(2S,5S,8S,11S,14R,17S)-11-[(4-hydroxyphenyl)methyl]-5,8,14-tris(1H-indol-3-ylmethyl)-7-methyl-17-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 131715106
5-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]pentanoic acid
CID 10746849
(3S,6R,9S,12R,15S,18S)-3-(4-aminobutyl)-15-butyl-6-(hydroxymethyl)-9-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71600055
1-hydroxy-1-[3-[(2S,5R,8S,11R,14S)-14-(1H-indol-3-ylmethyl)-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-8,11-di(propan-2-yl)-1,4,7,10,13-pentazacyclopentadec-2-yl]propyl]guanidine
CID 139589927
(3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 10463864

Frequently Asked Questions

What is the IUPAC name of (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione?
The IUPAC name of (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione (CID 101472037) is (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione.
What is the SMILES notation for (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione?
The canonical SMILES for (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione is CCC(=O)CCCCC[C@@H]1NC(=O)[C@@H](C)n2cc(nn2)[C@@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.
What is the InChIKey of (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione?
The InChIKey is LHFWRXFYNCEUQS-YJECHUCRSA-N. The full InChI is InChI=1S/C31H43N7O4/c1-5-22(39)11-7-6-8-14-25-30(41)35-27(16-21-17-32-24-13-10-9-12-23(21)24)31(42)34-26(15-19(2)3)28-18-38(37-36-28)20(4)29(40)33-25/h9-10,12-13,17-20,25-27,32H,5-8,11,14-16H2,1-4H3,(H,33,40)(H,34,42)(H,35,41)/t20-,25+,26-,27+/m1/s1.
What are the key properties of (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione?
(2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione has a molecular weight of 577.73 g/mol, XLogP of 3.68, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S,8S,11R)-8-(1H-indol-3-ylmethyl)-2-methyl-11-(2-methylpropyl)-5-(6-oxooctyl)-1,4,7,10,13,14-hexazabicyclo[10.2.1]pentadeca-12(15),13-diene-3,6,9-trione is sourced from PubChem (CID 101472037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).