(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C30H35N7O4 — CID 10289721

IUPAC(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C30H35N7O4/c1-3-18(2)26(34-25(38)14-19-8-5-4-6-9-19)29(40)33-23-13-12-20-10-7-11-21-15-24(37(27(20)21)30(23)41)28(39)31-16-22-17-32-36-35-22/h4-11,17-18,23-24,26H,3,12-16H2,1-2H3,(H,31,39)(H,33,40)(H,34,38)(H,32,35,36)/t18-,23-,24-,26-/m0/s1
InChIKeyCOMDQKRYBLATBG-UJRCAEAVSA-N
MW557.66 g/mol
LogP1.58
Rot. Bonds10

About (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 10289721) has the molecular formula C30H35N7O4 and a molecular weight of 557.66 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID10289721
Molecular FormulaC30H35N7O4
Molecular Weight557.66 g/mol
Exact Mass557.28
IUPAC Name(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C30H35N7O4/c1-3-18(2)26(34-25(38)14-19-8-5-4-6-9-19)29(40)33-23-13-12-20-10-7-11-21-15-24(37(27(20)21)30(23)41)28(39)31-16-22-17-32-36-35-22/h4-11,17-18,23-24,26H,3,12-16H2,1-2H3,(H,31,39)(H,33,40)(H,34,38)(H,32,35,36)/t18-,23-,24-,26-/m0/s1
InChIKeyCOMDQKRYBLATBG-UJRCAEAVSA-N
XLogP1.58
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.66
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide 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

(2S,11S)-11-[[(2R)-3-methyl-2-pyridin-2-ylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 44310015
(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(1H-pyrazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 44309728
(2S,11S)-11-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 44309748
(2S,5S)-5-{(2S,3S)-2-[2-(2-Fluoro-ethoxy)-acetylamino]-3-methyl-pentanoylamino}-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-[1,2,3]-triazol-4-ylmethyl)-amide
CID 155326062
(2S,5S)-5-[(2S,3S)-2-(2-Fluoro-acetylamino)-3-methyl-pentanoylamino]-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide
CID 155326065
(2S,5S)-5-{(S)-2-[2-(2-Fluoro-ethoxy)-acetylamino]-3-methyl-butyrylamino}-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide
CID 155326098
(2S,5S)-5-[(S)-2-(2-Fluoro-acetylamino)-3-methyl-butyrylamino]-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide
CID 155326138
(3S,6S)-3-{(2S,3S)-2-[2-(2-Fluoro-ethoxy)-acetylamino]-3-methyl-pentanoylamino}-1-methyl-4-oxo-1,2,3,4,6,7-hexahydro-[1,4]diazepino[3,2,1-hi]indole-6-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide
CID 155326174
(3S,6S)-3-{(2S,3S)-2-[2-(2-Fluoro-ethoxy)-acetylamino]-3-methyl-pentanoylamino}-4-oxo-1,2,3,4,6,7-hexahydro-[1,4]diazepino[3,2,1-hi]indole-6-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide
CID 155326181
(2S,5S)-5-((S)-2-Acetylamino-2-cyclopentyl-acetylamino)-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide
CID 57384583
(2S,5S)-5-((S)-2-Acetylamino-2-cyclopropyl-acetylamino)-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide
CID 57384841
(2S,5S)-5-((2S,3S)-2-Acetylamino-3-methyl-pentanoylamino)-4-oxo-1,2,4,5,6,7-hexahydro-azepino[3,2,1-hi]indole-2-carboxylic acid (1H-[1,2,3]triazol-4-ylmethyl)-amide
CID 57387622

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 10289721) is (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is COMDQKRYBLATBG-UJRCAEAVSA-N. The full InChI is InChI=1S/C30H35N7O4/c1-3-18(2)26(34-25(38)14-19-8-5-4-6-9-19)29(40)33-23-13-12-20-10-7-11-21-15-24(37(27(20)21)30(23)41)28(39)31-16-22-17-32-36-35-22/h4-11,17-18,23-24,26H,3,12-16H2,1-2H3,(H,31,39)(H,33,40)(H,34,38)(H,32,35,36)/t18-,23-,24-,26-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 10289721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).