2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide

C24H35N3O6 — CID 161118992

About 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide

2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide (PubChem CID 161118992) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide
• PubChem CID: 161118992
• Molecular Formula: C24H35N3O6
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.25
• IUPAC Name: 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide
• SMILES: CC(C)CNC(=O)C1OC1C(=O)N[C@@H](CC(C)C)C(=O)C[C@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C24H35N3O6/c1-13(2)9-18(27-24(32)21-20(33-21)23(31)26-12-14(3)4)19(29)11-16(22(25)30)10-15-5-7-17(28)8-6-15/h5-8,13-14,16,18,20-21,28H,9-12H2,1-4H3,(H2,25,30)(H,26,31)(H,27,32)/t16-,18-,20?,21?/m0/s1
• InChIKey: AZQKUQOXCNTSDQ-GYIPLFPLSA-N
• XLogP: 1.07
• TPSA: 151.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide?

The IUPAC name of 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide (CID 161118992) is 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide.

What is the SMILES notation for 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide?

The canonical SMILES for 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide is CC(C)CNC(=O)C1OC1C(=O)N[C@@H](CC(C)C)C(=O)C[C@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide?

The InChIKey is AZQKUQOXCNTSDQ-GYIPLFPLSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-13(2)9-18(27-24(32)21-20(33-21)23(31)26-12-14(3)4)19(29)11-16(22(25)30)10-15-5-7-17(28)8-6-15/h5-8,13-14,16,18,20-21,28H,9-12H2,1-4H3,(H2,25,30)(H,26,31)(H,27,32)/t16-,18-,20?,21?/m0/s1.

What are the key properties of 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide?

2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide has a molecular weight of 461.56 g/mol, XLogP of 1.07, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4S,7S)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-(2-methylpropyl)oxirane-2,3-dicarboxamide is sourced from PubChem (CID 161118992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).