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

C30H37N7O3 — CID 67960354

IUPAC(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)NC(=O)Cc1ccccc1
InChIInChI=1S/C30H37N7O3/c1-3-19(2)25(34-27(38)14-20-8-5-4-6-9-20)18-31-24-13-12-21-10-7-11-22-15-26(37(28(21)22)30(24)40)29(39)32-16-23-17-33-36-35-23/h4-11,17,19,24-26,31H,3,12-16,18H2,1-2H3,(H,32,39)(H,34,38)(H,33,35,36)/t19-,24-,25+,26-/m0/s1
InChIKeyQLYYHRHOIQPBCI-XSGUUIGASA-N
MW543.67 g/mol
LogP2.06
Rot. Bonds11

About (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentyl]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]pentyl]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 67960354) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentyl]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]pentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID67960354
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Name(2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)NC(=O)Cc1ccccc1
InChIInChI=1S/C30H37N7O3/c1-3-19(2)25(34-27(38)14-20-8-5-4-6-9-20)18-31-24-13-12-21-10-7-11-22-15-26(37(28(21)22)30(24)40)29(39)32-16-23-17-33-36-35-23/h4-11,17,19,24-26,31H,3,12-16,18H2,1-2H3,(H,32,39)(H,34,38)(H,33,35,36)/t19-,24-,25+,26-/m0/s1
InChIKeyQLYYHRHOIQPBCI-XSGUUIGASA-N
XLogP2.06
TPSA132.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentyl]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

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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]pentyl]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]pentyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 67960354) is (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentyl]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]pentyl]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]pentyl]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](CN[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)NC(=O)Cc1ccccc1.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentyl]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 QLYYHRHOIQPBCI-XSGUUIGASA-N. The full InChI is InChI=1S/C30H37N7O3/c1-3-19(2)25(34-27(38)14-20-8-5-4-6-9-20)18-31-24-13-12-21-10-7-11-22-15-26(37(28(21)22)30(24)40)29(39)32-16-23-17-33-36-35-23/h4-11,17,19,24-26,31H,3,12-16,18H2,1-2H3,(H,32,39)(H,34,38)(H,33,35,36)/t19-,24-,25+,26-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-3-methyl-2-[(2-phenylacetyl)amino]pentyl]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]pentyl]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 543.67 g/mol, XLogP of 2.06, 11 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]pentyl]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 67960354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).