N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide

C28H43N3O5S — CID 69323407

About N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide

N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 69323407) has the molecular formula C28H43N3O5S and a molecular weight of 533.74 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
• PubChem CID: 69323407
• Molecular Formula: C28H43N3O5S
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.29
• IUPAC Name: N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
• SMILES: CCCN(CCC)S(=O)(=O)CCC(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1cccc(C)c1
• InChI: InChI=1S/C28H43N3O5S/c1-5-14-31(15-6-2)37(34,35)16-13-28(33)30(20-24-11-8-12-25(18-24)36-4)21-27(32)26(29)19-23-10-7-9-22(3)17-23/h7-12,17-18,26-27,32H,5-6,13-16,19-21,29H2,1-4H3/t26-,27+/m0/s1
• InChIKey: WUOAWSALFQEFQO-RRPNLBNLSA-N
• XLogP: 3.11
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide (CID 69323407) is N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide.

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

The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide is CCCN(CCC)S(=O)(=O)CCC(=O)N(Cc1cccc(OC)c1)C[C@@H](O)[C@@H](N)Cc1cccc(C)c1.

What is the InChIKey of N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide?

The InChIKey is WUOAWSALFQEFQO-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H43N3O5S/c1-5-14-31(15-6-2)37(34,35)16-13-28(33)30(20-24-11-8-12-25(18-24)36-4)21-27(32)26(29)19-23-10-7-9-22(3)17-23/h7-12,17-18,26-27,32H,5-6,13-16,19-21,29H2,1-4H3/t26-,27+/m0/s1.

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

N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 533.74 g/mol, XLogP of 3.11, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3S)-3-amino-2-hydroxy-4-(3-methylphenyl)butyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 69323407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).