(3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C37H47N5O4S — CID 142209433

About (3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

(3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 142209433) has the molecular formula C37H47N5O4S and a molecular weight of 657.88 g/mol. Its IUPAC name is (3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• PubChem CID: 142209433
• Molecular Formula: C37H47N5O4S
• Molecular Weight: 657.88 g/mol
• Exact Mass: 657.33
• IUPAC Name: (3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• SMILES: CC(C)CN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(C3CC3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O
• InChI: InChI=1S/C37H47N5O4S/c1-26(2)25-42(47(3,45)46)35-11-7-6-10-34(35)40-18-20-41(21-19-40)37(44)33(22-27-12-14-28(15-13-27)29-16-17-29)39-36(43)32-23-30-8-4-5-9-31(30)24-38-32/h4-15,26,29,32-33,38H,16-25H2,1-3H3,(H,39,43)/t32-,33+/m0/s1
• InChIKey: XHGOUUMTBVZZJE-JHOUSYSJSA-N
• XLogP: 4.08
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.88
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 142209433) is (3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

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

The canonical SMILES for (3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is CC(C)CN(c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(C3CC3)cc2)NC(=O)[C@@H]2Cc3ccccc3CN2)CC1)S(C)(=O)=O.

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

The InChIKey is XHGOUUMTBVZZJE-JHOUSYSJSA-N. The full InChI is InChI=1S/C37H47N5O4S/c1-26(2)25-42(47(3,45)46)35-11-7-6-10-34(35)40-18-20-41(21-19-40)37(44)33(22-27-12-14-28(15-13-27)29-16-17-29)39-36(43)32-23-30-8-4-5-9-31(30)24-38-32/h4-15,26,29,32-33,38H,16-25H2,1-3H3,(H,39,43)/t32-,33+/m0/s1.

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

(3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 657.88 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2R)-3-(4-cyclopropylphenyl)-1-[4-[2-[2-methylpropyl(methylsulfonyl)amino]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 142209433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).