(2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid

C34H47N3O5S — CID 118630373

About (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid (PubChem CID 118630373) has the molecular formula C34H47N3O5S and a molecular weight of 609.83 g/mol. Its IUPAC name is (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
• PubChem CID: 118630373
• Molecular Formula: C34H47N3O5S
• Molecular Weight: 609.83 g/mol
• Exact Mass: 609.32
• IUPAC Name: (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
• SMILES: C=CCCCCN[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@](SCCCC)(c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O
• InChI: InChI=1S/C34H47N3O5S/c1-6-8-10-14-21-35-29(36-32(41)42-33(3,4)5)30(38)37-24-34(43-22-9-7-2,23-28(37)31(39)40)27-19-17-26(18-20-27)25-15-12-11-13-16-25/h6,11-13,15-20,28-29,35H,1,7-10,14,21-24H2,2-5H3,(H,36,41)(H,39,40)/t28-,29+,34-/m0/s1
• InChIKey: ASRLTEJDRGPHTI-ZZMKVXQQSA-N
• XLogP: 6.56
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.83
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid (CID 118630373) is (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid is C=CCCCCN[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@](SCCCC)(c2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)O.

What is the InChIKey of (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

The InChIKey is ASRLTEJDRGPHTI-ZZMKVXQQSA-N. The full InChI is InChI=1S/C34H47N3O5S/c1-6-8-10-14-21-35-29(36-32(41)42-33(3,4)5)30(38)37-24-34(43-22-9-7-2,23-28(37)31(39)40)27-19-17-26(18-20-27)25-15-12-11-13-16-25/h6,11-13,15-20,28-29,35H,1,7-10,14,21-24H2,2-5H3,(H,36,41)(H,39,40)/t28-,29+,34-/m0/s1.

What are the key properties of (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid?

(2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 609.83 g/mol, XLogP of 6.56, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-butylsulfanyl-1-[(2R)-2-(hex-5-enylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118630373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).