(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

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 CID: 154682419
• Molecular Formula: C28H35N9O4
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.28
• 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
• SMILES: 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
• InChI: 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
• InChIKey: WJEYWTOEKCZIAX-HCNFCUEQSA-N
• XLogP: 0.65
• TPSA: 169.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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).