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

C28H42N2O6S — CID 69323631

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

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 69323631) has the molecular formula C28H42N2O6S and a molecular weight of 534.72 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
• PubChem CID: 69323631
• Molecular Formula: C28H42N2O6S
• Molecular Weight: 534.72 g/mol
• Exact Mass: 534.28
• IUPAC Name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide
• SMILES: CCCC(CCC)S(=O)(=O)CC(O)C(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1ccccc1
• InChI: InChI=1S/C28H42N2O6S/c1-4-10-24(11-5-2)37(34,35)20-27(32)28(33)30(18-22-14-9-15-23(16-22)36-3)19-26(31)25(29)17-21-12-7-6-8-13-21/h6-9,12-16,24-27,31-32H,4-5,10-11,17-20,29H2,1-3H3/t25-,26+,27?/m0/s1
• InChIKey: FHGUDNTVIJCDMV-AJRFNQODSA-N
• XLogP: 2.70
• TPSA: 130.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.72
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide (CID 69323631) is N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide.

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

The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide is CCCC(CCC)S(=O)(=O)CC(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-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide?

The InChIKey is FHGUDNTVIJCDMV-AJRFNQODSA-N. The full InChI is InChI=1S/C28H42N2O6S/c1-4-10-24(11-5-2)37(34,35)20-27(32)28(33)30(18-22-14-9-15-23(16-22)36-3)19-26(31)25(29)17-21-12-7-6-8-13-21/h6-9,12-16,24-27,31-32H,4-5,10-11,17-20,29H2,1-3H3/t25-,26+,27?/m0/s1.

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

N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-heptan-4-ylsulfonyl-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 534.72 g/mol, XLogP of 2.70, 16 rotatable bonds, 3 hydrogen bond donors, and 7 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-2-hydroxy-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 69323631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).