(4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid

C31H39ClN4O7S — CID 507585

About (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid

(4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid (PubChem CID 507585) has the molecular formula C31H39ClN4O7S and a molecular weight of 647.19 g/mol. Its IUPAC name is (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
• PubChem CID: 507585
• Molecular Formula: C31H39ClN4O7S
• Molecular Weight: 647.19 g/mol
• Exact Mass: 646.22
• IUPAC Name: (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid
• SMILES: CC(C)COC(=O)N[C@H](CCC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl
• InChI: InChI=1S/C31H39ClN4O7S/c1-19(2)17-43-31(42)35-24(11-12-27(37)38)30(41)36-16-22-9-4-3-8-21(22)15-26(36)29(40)34-25(18-44)28(39)33-14-13-20-7-5-6-10-23(20)32/h3-10,19,24-26,44H,11-18H2,1-2H3,(H,33,39)(H,34,40)(H,35,42)(H,37,38)/t24-,25+,26+/m1/s1
• InChIKey: FDKWZJLTPDAJBO-ZNZIZOMTSA-N
• XLogP: 2.98
• TPSA: 154.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.19
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
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 (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid?

The IUPAC name of (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid (CID 507585) is (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid.

What is the SMILES notation for (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid?

The canonical SMILES for (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid is CC(C)COC(=O)N[C@H](CCC(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CS)C(=O)NCCc1ccccc1Cl.

What is the InChIKey of (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid?

The InChIKey is FDKWZJLTPDAJBO-ZNZIZOMTSA-N. The full InChI is InChI=1S/C31H39ClN4O7S/c1-19(2)17-43-31(42)35-24(11-12-27(37)38)30(41)36-16-22-9-4-3-8-21(22)15-26(36)29(40)34-25(18-44)28(39)33-14-13-20-7-5-6-10-23(20)32/h3-10,19,24-26,44H,11-18H2,1-2H3,(H,33,39)(H,34,40)(H,35,42)(H,37,38)/t24-,25+,26+/m1/s1.

What are the key properties of (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid?

(4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid has a molecular weight of 647.19 g/mol, XLogP of 2.98, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[(3S)-3-[[(2R)-1-[2-(2-chlorophenyl)ethylamino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-methylpropoxycarbonylamino)-5-oxopentanoic acid is sourced from PubChem (CID 507585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).