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

C25H39N3O5S2 — CID 69318111

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

N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 69318111) has the molecular formula C25H39N3O5S2 and a molecular weight of 525.74 g/mol. Its IUPAC name is N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide
• PubChem CID: 69318111
• Molecular Formula: C25H39N3O5S2
• Molecular Weight: 525.74 g/mol
• Exact Mass: 525.23
• IUPAC Name: N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-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)Cc1cccs1
• InChI: InChI=1S/C25H39N3O5S2/c1-4-12-28(13-5-2)35(31,32)15-11-25(30)27(18-20-8-6-9-21(16-20)33-3)19-24(29)23(26)17-22-10-7-14-34-22/h6-10,14,16,23-24,29H,4-5,11-13,15,17-19,26H2,1-3H3/t23-,24+/m0/s1
• InChIKey: BNQCWBOLPOYHIZ-BJKOFHAPSA-N
• XLogP: 2.86
• TPSA: 113.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.74
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide (CID 69318111) is N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide.

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

The canonical SMILES for N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-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)Cc1cccs1.

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

The InChIKey is BNQCWBOLPOYHIZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H39N3O5S2/c1-4-12-28(13-5-2)35(31,32)15-11-25(30)27(18-20-8-6-9-21(16-20)33-3)19-24(29)23(26)17-22-10-7-14-34-22/h6-10,14,16,23-24,29H,4-5,11-13,15,17-19,26H2,1-3H3/t23-,24+/m0/s1.

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

N-[(2R,3S)-3-amino-2-hydroxy-4-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 525.74 g/mol, XLogP of 2.86, 16 rotatable bonds, 2 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-thiophen-2-ylbutyl]-3-(dipropylsulfamoyl)-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 69318111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).