N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide

C31H47N3O8S2 — CID 69318118

About N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide (PubChem CID 69318118) has the molecular formula C31H47N3O8S2 and a molecular weight of 653.86 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
• PubChem CID: 69318118
• Molecular Formula: C31H47N3O8S2
• Molecular Weight: 653.86 g/mol
• Exact Mass: 653.28
• IUPAC Name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide
• SMILES: CCCC(CCC)S(=O)(=O)CC(NC(=O)CS(C)(=O)=O)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C31H47N3O8S2/c1-5-11-26(12-6-2)44(40,41)21-28(33-30(36)22-43(4,38)39)31(37)34(19-24-15-10-16-25(17-24)42-3)20-29(35)27(32)18-23-13-8-7-9-14-23/h7-10,13-17,26-29,35H,5-6,11-12,18-22,32H2,1-4H3,(H,33,36)/t27-,28?,29+/m0/s1
• InChIKey: IIPQLMIZOKMCQI-ATQGWHGASA-N
• XLogP: 1.87
• TPSA: 173.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.86
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide?

The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide (CID 69318118) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide.

What is the SMILES notation for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide?

The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide is CCCC(CCC)S(=O)(=O)CC(NC(=O)CS(C)(=O)=O)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1.

What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide?

The InChIKey is IIPQLMIZOKMCQI-ATQGWHGASA-N. The full InChI is InChI=1S/C31H47N3O8S2/c1-5-11-26(12-6-2)44(40,41)21-28(33-30(36)22-43(4,38)39)31(37)34(19-24-15-10-16-25(17-24)42-3)20-29(35)27(32)18-23-13-8-7-9-14-23/h7-10,13-17,26-29,35H,5-6,11-12,18-22,32H2,1-4H3,(H,33,36)/t27-,28?,29+/m0/s1.

What are the key properties of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide?

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide has a molecular weight of 653.86 g/mol, XLogP of 1.87, 19 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-N-[(3-methoxyphenyl)methyl]-2-[(2-methylsulfonylacetyl)amino]propanamide is sourced from PubChem (CID 69318118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).