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

C33H36ClN5O5 — CID 69075433

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

(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 69075433) has the molecular formula C33H36ClN5O5 and a molecular weight of 618.13 g/mol. Its IUPAC name is (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• PubChem CID: 69075433
• Molecular Formula: C33H36ClN5O5
• Molecular Weight: 618.13 g/mol
• Exact Mass: 617.24
• IUPAC Name: (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
• SMILES: CN(C)C(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)O)CC1
• InChI: InChI=1S/C33H36ClN5O5/c1-36(2)31(41)26-9-5-6-10-28(26)37-15-17-38(18-16-37)32(42)27(19-22-11-13-25(34)14-12-22)35-30(40)29-20-23-7-3-4-8-24(23)21-39(29)33(43)44/h3-14,27,29H,15-21H2,1-2H3,(H,35,40)(H,43,44)/t27-,29+/m1/s1
• InChIKey: CSFUNJCFQIWLPP-PXJZQJOASA-N
• XLogP: 3.52
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 69075433) is (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

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

The canonical SMILES for (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is CN(C)C(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)O)CC1.

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

The InChIKey is CSFUNJCFQIWLPP-PXJZQJOASA-N. The full InChI is InChI=1S/C33H36ClN5O5/c1-36(2)31(41)26-9-5-6-10-28(26)37-15-17-38(18-16-37)32(42)27(19-22-11-13-25(34)14-12-22)35-30(40)29-20-23-7-3-4-8-24(23)21-39(29)33(43)44/h3-14,27,29H,15-21H2,1-2H3,(H,35,40)(H,43,44)/t27-,29+/m1/s1.

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

(3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 618.13 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2R)-3-(4-chlorophenyl)-1-[4-[2-(dimethylcarbamoyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 69075433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).