(2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide

C28H32ClN3O4S2 — CID 155295005

About (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide

(2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide (PubChem CID 155295005) has the molecular formula C28H32ClN3O4S2 and a molecular weight of 574.17 g/mol. Its IUPAC name is (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
• PubChem CID: 155295005
• Molecular Formula: C28H32ClN3O4S2
• Molecular Weight: 574.17 g/mol
• Exact Mass: 573.15
• IUPAC Name: (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
• SMILES: C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)[C@@H](N)Cc2cccs2)cc1
• InChI: InChI=1S/C28H32ClN3O4S2/c1-3-14-31-38(34,35)25-10-7-21(8-11-25)13-15-32(28(33)26(30)19-24-6-5-17-37-24)20-22-18-23(29)9-12-27(22)36-16-4-2/h1,5-12,17-18,26,31H,4,13-16,19-20,30H2,2H3/t26-/m0/s1
• InChIKey: NDIZEGWTQFMBBI-SANMLTNESA-N
• XLogP: 4.24
• TPSA: 101.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.17
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?

The IUPAC name of (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide (CID 155295005) is (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide.

What is the SMILES notation for (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?

The canonical SMILES for (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide is C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)[C@@H](N)Cc2cccs2)cc1.

What is the InChIKey of (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?

The InChIKey is NDIZEGWTQFMBBI-SANMLTNESA-N. The full InChI is InChI=1S/C28H32ClN3O4S2/c1-3-14-31-38(34,35)25-10-7-21(8-11-25)13-15-32(28(33)26(30)19-24-6-5-17-37-24)20-22-18-23(29)9-12-27(22)36-16-4-2/h1,5-12,17-18,26,31H,4,13-16,19-20,30H2,2H3/t26-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide?

(2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide has a molecular weight of 574.17 g/mol, XLogP of 4.24, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 155295005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).