(2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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

C28H35N9O4 — CID 154682419

IUPAC(2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(C)C(=O)Cc1cnc[nH]1
InChIInChI=1S/C28H35N9O4/c1-4-16(2)24(36(3)23(38)11-19-12-29-15-31-19)27(40)33-21-9-8-17-6-5-7-18-10-22(37(25(17)18)28(21)41)26(39)30-13-20-14-32-35-34-20/h5-7,12,14-16,21-22,24H,4,8-11,13H2,1-3H3,(H,29,31)(H,30,39)(H,33,40)(H,32,34,35)/t16-,21-,22-,24-/m0/s1
InChIKeyWJEYWTOEKCZIAX-HCNFCUEQSA-N
MW561.65 g/mol
LogP0.65
Rot. Bonds10

About (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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

(2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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 (PubChem CID 154682419) has the molecular formula C28H35N9O4 and a molecular weight of 561.65 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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
PubChem CID154682419
Molecular FormulaC28H35N9O4
Molecular Weight561.65 g/mol
Exact Mass561.28
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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
SMILESCC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(C)C(=O)Cc1cnc[nH]1
InChIInChI=1S/C28H35N9O4/c1-4-16(2)24(36(3)23(38)11-19-12-29-15-31-19)27(40)33-21-9-8-17-6-5-7-18-10-22(37(25(17)18)28(21)41)26(39)30-13-20-14-32-35-34-20/h5-7,12,14-16,21-22,24H,4,8-11,13H2,1-3H3,(H,29,31)(H,30,39)(H,33,40)(H,32,34,35)/t16-,21-,22-,24-/m0/s1
InChIKeyWJEYWTOEKCZIAX-HCNFCUEQSA-N
XLogP0.65
TPSA169.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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 154682419) is (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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 is CC[C@H](C)[C@@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)N(C)C(=O)Cc1cnc[nH]1.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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?
The InChIKey is WJEYWTOEKCZIAX-HCNFCUEQSA-N. The full InChI is InChI=1S/C28H35N9O4/c1-4-16(2)24(36(3)23(38)11-19-12-29-15-31-19)27(40)33-21-9-8-17-6-5-7-18-10-22(37(25(17)18)28(21)41)26(39)30-13-20-14-32-35-34-20/h5-7,12,14-16,21-22,24H,4,8-11,13H2,1-3H3,(H,29,31)(H,30,39)(H,33,40)(H,32,34,35)/t16-,21-,22-,24-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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?
(2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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 has a molecular weight of 561.65 g/mol, XLogP of 0.65, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-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 is sourced from PubChem (CID 154682419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).