(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C34H41Cl2N5O4S — CID 58786516

About (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 58786516) has the molecular formula C34H41Cl2N5O4S and a molecular weight of 686.71 g/mol. Its IUPAC name is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 58786516
• Molecular Formula: C34H41Cl2N5O4S
• Molecular Weight: 686.71 g/mol
• Exact Mass: 685.23
• IUPAC Name: (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CCN(CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
• InChI: InChI=1S/C34H41Cl2N5O4S/c1-3-41(46(2,44)45)23-32(28-10-6-7-11-29(28)36)39-16-18-40(19-17-39)34(43)31(20-24-12-14-27(35)15-13-24)38-33(42)30-21-25-8-4-5-9-26(25)22-37-30/h4-15,30-32,37H,3,16-23H2,1-2H3,(H,38,42)/t30-,31-,32?/m1/s1
• InChIKey: WYSPXFSXICQGOJ-BDMLFTSDSA-N
• XLogP: 3.90
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.71
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 58786516) is (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CCN(CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O.

What is the InChIKey of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

The InChIKey is WYSPXFSXICQGOJ-BDMLFTSDSA-N. The full InChI is InChI=1S/C34H41Cl2N5O4S/c1-3-41(46(2,44)45)23-32(28-10-6-7-11-29(28)36)39-16-18-40(19-17-39)34(43)31(20-24-12-14-27(35)15-13-24)38-33(42)30-21-25-8-4-5-9-26(25)22-37-30/h4-15,30-32,37H,3,16-23H2,1-2H3,(H,38,42)/t30-,31-,32?/m1/s1.

What are the key properties of (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 686.71 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(2-chlorophenyl)-2-[ethyl(methylsulfonyl)amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 58786516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).