(3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C31H34ClN5O6S — CID 69073805

About (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

(3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69073805) has the molecular formula C31H34ClN5O6S and a molecular weight of 640.16 g/mol. Its IUPAC name is (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 69073805
• Molecular Formula: C31H34ClN5O6S
• Molecular Weight: 640.16 g/mol
• Exact Mass: 639.19
• IUPAC Name: (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)O)CC1
• InChI: InChI=1S/C31H34ClN5O6S/c1-44(42,43)34-25-8-4-5-9-27(25)35-14-16-36(17-15-35)30(39)26(18-21-10-12-24(32)13-11-21)33-29(38)28-19-22-6-2-3-7-23(22)20-37(28)31(40)41/h2-13,26,28,34H,14-20H2,1H3,(H,33,38)(H,40,41)/t26-,28-/m1/s1
• InChIKey: LLICQZYDGIUHAD-IXCJQBJRSA-N
• XLogP: 3.19
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.16
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The IUPAC name of (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69073805) is (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

What is the SMILES notation for (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The canonical SMILES for (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2C(=O)O)CC1.

What is the InChIKey of (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

The InChIKey is LLICQZYDGIUHAD-IXCJQBJRSA-N. The full InChI is InChI=1S/C31H34ClN5O6S/c1-44(42,43)34-25-8-4-5-9-27(25)35-14-16-36(17-15-35)30(39)26(18-21-10-12-24(32)13-11-21)33-29(38)28-19-22-6-2-3-7-23(22)20-37(28)31(40)41/h2-13,26,28,34H,14-20H2,1H3,(H,33,38)(H,40,41)/t26-,28-/m1/s1.

What are the key properties of (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?

(3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 640.16 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69073805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).