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

C32H31N7O4 — CID 175898915

IUPAC(2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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(NC(=O)C(c1ccccc1)c1ccccc1)[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C32H31N7O4/c1-20(40)39(36-31(42)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22)26-16-15-23-13-8-14-24-17-27(38(29(23)24)32(26)43)30(41)33-18-25-19-34-37-35-25/h2-14,19,26-28H,15-18H2,1H3,(H,33,41)(H,36,42)(H,34,35,37)/t26-,27-/m0/s1
InChIKeyPQQLHQNQUOVWBV-SVBPBHIXSA-N
MW577.65 g/mol
LogP2.41
Rot. Bonds7

About (2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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-[acetyl-[(2,2-diphenylacetyl)amino]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 175898915) has the molecular formula C32H31N7O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is (2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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-[acetyl-[(2,2-diphenylacetyl)amino]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID175898915
Molecular FormulaC32H31N7O4
Molecular Weight577.65 g/mol
Exact Mass577.24
IUPAC Name(2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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(NC(=O)C(c1ccccc1)c1ccccc1)[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C32H31N7O4/c1-20(40)39(36-31(42)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22)26-16-15-23-13-8-14-24-17-27(38(29(23)24)32(26)43)30(41)33-18-25-19-34-37-35-25/h2-14,19,26-28H,15-18H2,1H3,(H,33,41)(H,36,42)(H,34,35,37)/t26-,27-/m0/s1
InChIKeyPQQLHQNQUOVWBV-SVBPBHIXSA-N
XLogP2.41
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.65
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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-[acetyl-[(2,2-diphenylacetyl)amino]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 175898915) is (2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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-[acetyl-[(2,2-diphenylacetyl)amino]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-[acetyl-[(2,2-diphenylacetyl)amino]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(NC(=O)C(c1ccccc1)c1ccccc1)[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3.
What is the InChIKey of (2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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 PQQLHQNQUOVWBV-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H31N7O4/c1-20(40)39(36-31(42)28(21-9-4-2-5-10-21)22-11-6-3-7-12-22)26-16-15-23-13-8-14-24-17-27(38(29(23)24)32(26)43)30(41)33-18-25-19-34-37-35-25/h2-14,19,26-28H,15-18H2,1H3,(H,33,41)(H,36,42)(H,34,35,37)/t26-,27-/m0/s1.
What are the key properties of (2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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-[acetyl-[(2,2-diphenylacetyl)amino]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 577.65 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[acetyl-[(2,2-diphenylacetyl)amino]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 175898915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).