N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide

C29H30N4O4 — CID 57012011

About N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide

N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide (PubChem CID 57012011) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
• PubChem CID: 57012011
• Molecular Formula: C29H30N4O4
• Molecular Weight: 498.58 g/mol
• Exact Mass: 498.23
• IUPAC Name: N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide
• SMILES: COc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)C(N)=O)cc1
• InChI: InChI=1S/C29H30N4O4/c1-37-22-13-11-20(12-14-22)15-21(28(30)35)17-27(34)25(16-19-7-3-2-4-8-19)33-29(36)26-18-31-23-9-5-6-10-24(23)32-26/h2-14,18,21,25,27,34H,15-17H2,1H3,(H2,30,35)(H,33,36)/t21-,25+,27+/m1/s1
• InChIKey: VOHAQTIAYNHAAT-UDZXTKBFSA-N
• XLogP: 3.07
• TPSA: 127.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.58
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?

The IUPAC name of N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide (CID 57012011) is N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide.

What is the SMILES notation for N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?

The canonical SMILES for N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide is COc1ccc(C[C@H](C[C@H](O)[C@H](Cc2ccccc2)NC(=O)c2cnc3ccccc3n2)C(N)=O)cc1.

What is the InChIKey of N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?

The InChIKey is VOHAQTIAYNHAAT-UDZXTKBFSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-37-22-13-11-20(12-14-22)15-21(28(30)35)17-27(34)25(16-19-7-3-2-4-8-19)33-29(36)26-18-31-23-9-5-6-10-24(23)32-26/h2-14,18,21,25,27,34H,15-17H2,1H3,(H2,30,35)(H,33,36)/t21-,25+,27+/m1/s1.

What are the key properties of N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide?

N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide has a molecular weight of 498.58 g/mol, XLogP of 3.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5R)-6-amino-3-hydroxy-5-[(4-methoxyphenyl)methyl]-6-oxo-1-phenylhexan-2-yl]quinoxaline-2-carboxamide is sourced from PubChem (CID 57012011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).