(2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C29H33N7O5 — CID 155326191

About (2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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 155326191) has the molecular formula C29H33N7O5 and a molecular weight of 559.63 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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: 155326191
• Molecular Formula: C29H33N7O5
• Molecular Weight: 559.63 g/mol
• Exact Mass: 559.25
• IUPAC Name: (2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
• SMILES: COc1ccccc1C(=O)N[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)C(C)C
• InChI: InChI=1S/C29H33N7O5/c1-16(2)24(33-26(37)20-9-4-5-10-23(20)41-3)28(39)32-21-12-11-17-7-6-8-18-13-22(36(25(17)18)29(21)40)27(38)30-14-19-15-31-35-34-19/h4-10,15-16,21-22,24H,11-14H2,1-3H3,(H,30,38)(H,32,39)(H,33,37)(H,31,34,35)/t21-,22-,24-/m0/s1
• InChIKey: FCFGAERKMLRHPN-FIXSFTCYSA-N
• XLogP: 1.27
• TPSA: 158.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.63
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 155326191) is (2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is COc1ccccc1C(=O)N[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cn[nH]n1)C3)C(C)C.

What is the InChIKey of (2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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 FCFGAERKMLRHPN-FIXSFTCYSA-N. The full InChI is InChI=1S/C29H33N7O5/c1-16(2)24(33-26(37)20-9-4-5-10-23(20)41-3)28(39)32-21-12-11-17-7-6-8-18-13-22(36(25(17)18)29(21)40)27(38)30-14-19-15-31-35-34-19/h4-10,15-16,21-22,24H,11-14H2,1-3H3,(H,30,38)(H,32,39)(H,33,37)(H,31,34,35)/t21-,22-,24-/m0/s1.

What are the key properties of (2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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 559.63 g/mol, XLogP of 1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,11S)-11-[[(2S)-2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]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 155326191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).