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

C26H33N7O4 — CID 10289209

About 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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 10289209) has the molecular formula C26H33N7O4 and a molecular weight of 507.60 g/mol. Its IUPAC name is 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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: 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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: 10289209
• Molecular Formula: C26H33N7O4
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.26
• IUPAC Name: 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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)NC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1cn[nH]n1)C3)N1CCCC1=O
• InChI: InChI=1S/C26H33N7O4/c1-3-15(2)22(32-11-5-8-21(32)34)25(36)29-19-10-9-16-6-4-7-17-12-20(33(23(16)17)26(19)37)24(35)27-13-18-14-28-31-30-18/h4,6-7,14-15,19-20,22H,3,5,8-13H2,1-2H3,(H,27,35)(H,29,36)(H,28,30,31)/t15-,19?,20?,22-/m0/s1
• InChIKey: DPAKWNJWTQXXQF-LMOUXKDNSA-N
• XLogP: 0.85
• TPSA: 140.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.60
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 10289209) is 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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)NC1CCc2cccc3c2N(C1=O)C(C(=O)NCc1cn[nH]n1)C3)N1CCCC1=O.

What is the InChIKey of 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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 DPAKWNJWTQXXQF-LMOUXKDNSA-N. The full InChI is InChI=1S/C26H33N7O4/c1-3-15(2)22(32-11-5-8-21(32)34)25(36)29-19-10-9-16-6-4-7-17-12-20(33(23(16)17)26(19)37)24(35)27-13-18-14-28-31-30-18/h4,6-7,14-15,19-20,22H,3,5,8-13H2,1-2H3,(H,27,35)(H,29,36)(H,28,30,31)/t15-,19?,20?,22-/m0/s1.

What are the key properties of 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?

11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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 507.60 g/mol, XLogP of 0.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]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 10289209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).