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

C26H33N7O4 — CID 155326164

IUPAC(2S,11S)-11-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)C1CCCCC1
InChIInChI=1S/C26H33N7O4/c1-15(34)29-22(16-6-3-2-4-7-16)25(36)30-20-11-10-17-8-5-9-18-12-21(33(23(17)18)26(20)37)24(35)27-13-19-14-28-32-31-19/h5,8-9,14,16,20-22H,2-4,6-7,10-13H2,1H3,(H,27,35)(H,29,34)(H,30,36)(H,28,31,32)/t20-,21-,22-/m0/s1
InChIKeyRPTWQCFXIUWWCT-FKBYEOEOSA-N
MW507.60 g/mol
LogP0.89
Rot. Bonds7

About (2S,11S)-11-[[(2S)-2-acetamido-2-cyclohexylacetyl]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)-2-acetamido-2-cyclohexylacetyl]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 155326164) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-acetamido-2-cyclohexylacetyl]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)-2-acetamido-2-cyclohexylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID155326164
Molecular FormulaC26H33N7O4
Molecular Weight507.60 g/mol
Exact Mass507.26
IUPAC Name(2S,11S)-11-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)C1CCCCC1
InChIInChI=1S/C26H33N7O4/c1-15(34)29-22(16-6-3-2-4-7-16)25(36)30-20-11-10-17-8-5-9-18-12-21(33(23(17)18)26(20)37)24(35)27-13-19-14-28-32-31-19/h5,8-9,14,16,20-22H,2-4,6-7,10-13H2,1H3,(H,27,35)(H,29,34)(H,30,36)(H,28,31,32)/t20-,21-,22-/m0/s1
InChIKeyRPTWQCFXIUWWCT-FKBYEOEOSA-N
XLogP0.89
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.60
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S)-2-acetamido-2-cyclohexylacetyl]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)-2-acetamido-2-cyclohexylacetyl]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)-2-acetamido-2-cyclohexylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155326164) is (2S,11S)-11-[[(2S)-2-acetamido-2-cyclohexylacetyl]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)-2-acetamido-2-cyclohexylacetyl]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)-2-acetamido-2-cyclohexylacetyl]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(=O)N[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-[[(2S)-2-acetamido-2-cyclohexylacetyl]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 RPTWQCFXIUWWCT-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-15(34)29-22(16-6-3-2-4-7-16)25(36)30-20-11-10-17-8-5-9-18-12-21(33(23(17)18)26(20)37)24(35)27-13-19-14-28-32-31-19/h5,8-9,14,16,20-22H,2-4,6-7,10-13H2,1H3,(H,27,35)(H,29,34)(H,30,36)(H,28,31,32)/t20-,21-,22-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-acetamido-2-cyclohexylacetyl]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)-2-acetamido-2-cyclohexylacetyl]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 507.60 g/mol, XLogP of 0.89, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S)-2-acetamido-2-cyclohexylacetyl]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 155326164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).