N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide

C33H39ClFN3O6S2 — CID 91149317

About N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide

N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide (PubChem CID 91149317) has the molecular formula C33H39ClFN3O6S2 and a molecular weight of 692.28 g/mol. Its IUPAC name is N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
• PubChem CID: 91149317
• Molecular Formula: C33H39ClFN3O6S2
• Molecular Weight: 692.28 g/mol
• Exact Mass: 691.20
• IUPAC Name: N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide
• SMILES: CCCCC(=O)N(CCC(=O)NC[C@H](S)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F
• InChI: InChI=1S/C33H39ClFN3O6S2/c1-3-4-12-32(41)38(16-15-31(40)36-20-27(45)18-23-8-7-9-26(34)17-23)21-25-14-13-24(19-29(25)35)28-10-5-6-11-30(28)46(43,44)37-33(42)22(2)39/h5-11,13-14,17,19,22,27,39,45H,3-4,12,15-16,18,20-21H2,1-2H3,(H,36,40)(H,37,42)/t22-,27+/m0/s1
• InChIKey: MBJHBWLIOSGOKD-WXVAWEFUSA-N
• XLogP: 4.90
• TPSA: 132.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.28
LogP ≤ 5	4.90
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-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?

The IUPAC name of N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide (CID 91149317) is N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide.

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

The canonical SMILES for N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide is CCCCC(=O)N(CCC(=O)NC[C@H](S)Cc1cccc(Cl)c1)Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)[C@H](C)O)cc1F.

What is the InChIKey of N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide?

The InChIKey is MBJHBWLIOSGOKD-WXVAWEFUSA-N. The full InChI is InChI=1S/C33H39ClFN3O6S2/c1-3-4-12-32(41)38(16-15-31(40)36-20-27(45)18-23-8-7-9-26(34)17-23)21-25-14-13-24(19-29(25)35)28-10-5-6-11-30(28)46(43,44)37-33(42)22(2)39/h5-11,13-14,17,19,22,27,39,45H,3-4,12,15-16,18,20-21H2,1-2H3,(H,36,40)(H,37,42)/t22-,27+/m0/s1.

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

N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide has a molecular weight of 692.28 g/mol, XLogP of 4.90, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(2R)-3-(3-chlorophenyl)-2-sulfanylpropyl]amino]-3-oxopropyl]-N-[[2-fluoro-4-[2-[[(2S)-2-hydroxypropanoyl]sulfamoyl]phenyl]phenyl]methyl]pentanamide is sourced from PubChem (CID 91149317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).