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

C25H31N7O4 — CID 57384583

IUPAC(2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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)C1CCCC1
InChIInChI=1S/C25H31N7O4/c1-14(33)28-21(15-5-2-3-6-15)24(35)29-19-10-9-16-7-4-8-17-11-20(32(22(16)17)25(19)36)23(34)26-12-18-13-27-31-30-18/h4,7-8,13,15,19-21H,2-3,5-6,9-12H2,1H3,(H,26,34)(H,28,33)(H,29,35)(H,27,30,31)/t19-,20-,21-/m0/s1
InChIKeyKDDYYKCHLDCNLI-ACRUOGEOSA-N
MW493.57 g/mol
LogP0.50
Rot. Bonds7

About (2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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-cyclopentylacetyl]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 57384583) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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-cyclopentylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID57384583
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name(2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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)C1CCCC1
InChIInChI=1S/C25H31N7O4/c1-14(33)28-21(15-5-2-3-6-15)24(35)29-19-10-9-16-7-4-8-17-11-20(32(22(16)17)25(19)36)23(34)26-12-18-13-27-31-30-18/h4,7-8,13,15,19-21H,2-3,5-6,9-12H2,1H3,(H,26,34)(H,28,33)(H,29,35)(H,27,30,31)/t19-,20-,21-/m0/s1
InChIKeyKDDYYKCHLDCNLI-ACRUOGEOSA-N
XLogP0.50
TPSA149.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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-cyclopentylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 57384583) is (2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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-cyclopentylacetyl]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-cyclopentylacetyl]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)C1CCCC1.
What is the InChIKey of (2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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 KDDYYKCHLDCNLI-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-14(33)28-21(15-5-2-3-6-15)24(35)29-19-10-9-16-7-4-8-17-11-20(32(22(16)17)25(19)36)23(34)26-12-18-13-27-31-30-18/h4,7-8,13,15,19-21H,2-3,5-6,9-12H2,1H3,(H,26,34)(H,28,33)(H,29,35)(H,27,30,31)/t19-,20-,21-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]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-cyclopentylacetyl]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 493.57 g/mol, XLogP of 0.50, 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-cyclopentylacetyl]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 57384583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).