2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide

C28H35N3O6 — CID 158458044

About 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide

2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide (PubChem CID 158458044) has the molecular formula C28H35N3O6 and a molecular weight of 509.60 g/mol. Its IUPAC name is 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide
• PubChem CID: 158458044
• Molecular Formula: C28H35N3O6
• Molecular Weight: 509.60 g/mol
• Exact Mass: 509.25
• IUPAC Name: 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide
• SMILES: CC(C)C[C@H](NC(=O)C1OC1C(=O)N[C@@H](C)c1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C28H35N3O6/c1-16(2)13-22(23(33)15-20(26(29)34)14-18-9-11-21(32)12-10-18)31-28(36)25-24(37-25)27(35)30-17(3)19-7-5-4-6-8-19/h4-12,16-17,20,22,24-25,32H,13-15H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t17-,20+,22-,24?,25?/m0/s1
• InChIKey: VNDZKPVTFLSUJI-UXMSIQLESA-N
• XLogP: 2.17
• TPSA: 151.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.60
LogP ≤ 5	2.17
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,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide?

The IUPAC name of 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide (CID 158458044) is 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide.

What is the SMILES notation for 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide?

The canonical SMILES for 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide is CC(C)C[C@H](NC(=O)C1OC1C(=O)N[C@@H](C)c1ccccc1)C(=O)C[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide?

The InChIKey is VNDZKPVTFLSUJI-UXMSIQLESA-N. The full InChI is InChI=1S/C28H35N3O6/c1-16(2)13-22(23(33)15-20(26(29)34)14-18-9-11-21(32)12-10-18)31-28(36)25-24(37-25)27(35)30-17(3)19-7-5-4-6-8-19/h4-12,16-17,20,22,24-25,32H,13-15H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)/t17-,20+,22-,24?,25?/m0/s1.

What are the key properties of 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide?

2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide has a molecular weight of 509.60 g/mol, XLogP of 2.17, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(4S,7R)-8-amino-7-[(4-hydroxyphenyl)methyl]-2-methyl-5,8-dioxooctan-4-yl]-3-N-[(1S)-1-phenylethyl]oxirane-2,3-dicarboxamide is sourced from PubChem (CID 158458044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).