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

C27H30N6O3 — CID 58592544

IUPAC(2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)c1ccccc1
InChIInChI=1S/C27H30N6O3/c1-16(2)23(17-7-4-3-5-8-17)26(35)30-21-12-11-18-9-6-10-19-13-22(33(24(18)19)27(21)36)25(34)28-14-20-15-29-32-31-20/h3-10,15-16,21-23H,11-14H2,1-2H3,(H,28,34)(H,30,35)(H,29,31,32)/t21-,22-,23+/m0/s1
InChIKeyYRAFAFRSIJYLON-RJGXRXQPSA-N
MW486.58 g/mol
LogP2.25
Rot. Bonds7

About (2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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-[[(2R)-3-methyl-2-phenylbutanoyl]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 58592544) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is (2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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-[[(2R)-3-methyl-2-phenylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID58592544
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name(2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)c1ccccc1
InChIInChI=1S/C27H30N6O3/c1-16(2)23(17-7-4-3-5-8-17)26(35)30-21-12-11-18-9-6-10-19-13-22(33(24(18)19)27(21)36)25(34)28-14-20-15-29-32-31-20/h3-10,15-16,21-23H,11-14H2,1-2H3,(H,28,34)(H,30,35)(H,29,31,32)/t21-,22-,23+/m0/s1
InChIKeyYRAFAFRSIJYLON-RJGXRXQPSA-N
XLogP2.25
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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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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)-N-[(S)-(3-fluoro-4-propan-2-ylphenyl)-phenylmethyl]-5-methyl-1-[2-(2H-triazol-4-yl)acetyl]pyrrolidine-2-carboxamide
CID 165139934
(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

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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-[[(2R)-3-methyl-2-phenylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 58592544) is (2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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-[[(2R)-3-methyl-2-phenylbutanoyl]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-[[(2R)-3-methyl-2-phenylbutanoyl]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)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)c1ccccc1.
What is the InChIKey of (2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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 YRAFAFRSIJYLON-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-16(2)23(17-7-4-3-5-8-17)26(35)30-21-12-11-18-9-6-10-19-13-22(33(24(18)19)27(21)36)25(34)28-14-20-15-29-32-31-20/h3-10,15-16,21-23H,11-14H2,1-2H3,(H,28,34)(H,30,35)(H,29,31,32)/t21-,22-,23+/m0/s1.
What are the key properties of (2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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-[[(2R)-3-methyl-2-phenylbutanoyl]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 486.58 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2R)-3-methyl-2-phenylbutanoyl]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 58592544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).