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

C25H25N7O4 — CID 155644012

IUPAC(2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESO=C(CNC(=O)c1ccccc1)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCn1ccnn1)C3
InChIInChI=1S/C25H25N7O4/c33-21(14-26-23(34)17-5-2-1-3-6-17)29-19-10-9-16-7-4-8-18-13-20(32(22(16)18)25(19)36)24(35)27-15-31-12-11-28-30-31/h1-8,11-12,19-20H,9-10,13-15H2,(H,26,34)(H,27,35)(H,29,33)/t19-,20-/m0/s1
InChIKeyKYHSHCTXNSRDEF-PMACEKPBSA-N
MW487.52 g/mol
LogP0.17
Rot. Bonds7

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

(2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 155644012) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is (2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID155644012
Molecular FormulaC25H25N7O4
Molecular Weight487.52 g/mol
Exact Mass487.20
IUPAC Name(2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESO=C(CNC(=O)c1ccccc1)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCn1ccnn1)C3
InChIInChI=1S/C25H25N7O4/c33-21(14-26-23(34)17-5-2-1-3-6-17)29-19-10-9-16-7-4-8-18-13-20(32(22(16)18)25(19)36)24(35)27-15-31-12-11-28-30-31/h1-8,11-12,19-20H,9-10,13-15H2,(H,26,34)(H,27,35)(H,29,33)/t19-,20-/m0/s1
InChIKeyKYHSHCTXNSRDEF-PMACEKPBSA-N
XLogP0.17
TPSA138.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.52
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155644012) is (2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-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-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is O=C(CNC(=O)c1ccccc1)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCn1ccnn1)C3.
What is the InChIKey of (2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is KYHSHCTXNSRDEF-PMACEKPBSA-N. The full InChI is InChI=1S/C25H25N7O4/c33-21(14-26-23(34)17-5-2-1-3-6-17)29-19-10-9-16-7-4-8-18-13-20(32(22(16)18)25(19)36)24(35)27-15-31-12-11-28-30-31/h1-8,11-12,19-20H,9-10,13-15H2,(H,26,34)(H,27,35)(H,29,33)/t19-,20-/m0/s1.
What are the key properties of (2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 487.52 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[(2-benzamidoacetyl)amino]-12-oxo-N-(triazol-1-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 155644012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).