N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide

C33H40ClN3O6S2 — CID 91266390

About N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide

N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide (PubChem CID 91266390) has the molecular formula C33H40ClN3O6S2 and a molecular weight of 674.29 g/mol. Its IUPAC name is N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
• PubChem CID: 91266390
• Molecular Formula: C33H40ClN3O6S2
• Molecular Weight: 674.29 g/mol
• Exact Mass: 673.20
• IUPAC Name: N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
• SMILES: CCCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1
• InChI: InChI=1S/C33H40ClN3O6S2/c1-3-4-12-31(39)37(18-17-35-33(41)27(22-44)19-25-8-7-9-28(34)20-25)21-24-13-15-26(16-14-24)29-10-5-6-11-30(29)45(42,43)36-32(40)23(2)38/h5-11,13-16,20,23,27,38,44H,3-4,12,17-19,21-22H2,1-2H3,(H,35,41)(H,36,40)/t23-,27+/m0/s1
• InChIKey: KIIMMGSEYUXCRK-WNCULLNHSA-N
• XLogP: 4.62
• TPSA: 132.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.29
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?

The IUPAC name of N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide (CID 91266390) is N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide.

What is the SMILES notation for N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?

The canonical SMILES for N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide is CCCCC(=O)N(CCNC(=O)[C@@H](CS)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1.

What is the InChIKey of N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?

The InChIKey is KIIMMGSEYUXCRK-WNCULLNHSA-N. The full InChI is InChI=1S/C33H40ClN3O6S2/c1-3-4-12-31(39)37(18-17-35-33(41)27(22-44)19-25-8-7-9-28(34)20-25)21-24-13-15-26(16-14-24)29-10-5-6-11-30(29)45(42,43)36-32(40)23(2)38/h5-11,13-16,20,23,27,38,44H,3-4,12,17-19,21-22H2,1-2H3,(H,35,41)(H,36,40)/t23-,27+/m0/s1.

What are the key properties of N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?

N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide has a molecular weight of 674.29 g/mol, XLogP of 4.62, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2S)-2-[(3-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide is sourced from PubChem (CID 91266390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).