N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

C33H46ClN5O2 — CID 70878680

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (PubChem CID 70878680) has the molecular formula C33H46ClN5O2 and a molecular weight of 580.22 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
• PubChem CID: 70878680
• Molecular Formula: C33H46ClN5O2
• Molecular Weight: 580.22 g/mol
• Exact Mass: 579.33
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide
• SMILES: CC(C)CN(C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2NCCc3ccccc32)CC1)[C@H]1CCNC1
• InChI: InChI=1S/C33H46ClN5O2/c1-23(2)22-39(28-12-15-35-21-28)27-13-17-38(18-14-27)33(41)31(19-24-7-9-26(34)10-8-24)37-32(40)20-30-29-6-4-3-5-25(29)11-16-36-30/h3-10,23,27-28,30-31,35-36H,11-22H2,1-2H3,(H,37,40)/t28-,30-,31+/m0/s1
• InChIKey: WDQSUBWWQPCBHL-LHGWWSMPSA-N
• XLogP: 3.96
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.22
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide (CID 70878680) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is CC(C)CN(C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2NCCc3ccccc32)CC1)[C@H]1CCNC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

The InChIKey is WDQSUBWWQPCBHL-LHGWWSMPSA-N. The full InChI is InChI=1S/C33H46ClN5O2/c1-23(2)22-39(28-12-15-35-21-28)27-13-17-38(18-14-27)33(41)31(19-24-7-9-26(34)10-8-24)37-32(40)20-30-29-6-4-3-5-25(29)11-16-36-30/h3-10,23,27-28,30-31,35-36H,11-22H2,1-2H3,(H,37,40)/t28-,30-,31+/m0/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide has a molecular weight of 580.22 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-methylpropyl-[(3S)-pyrrolidin-3-yl]amino]piperidin-1-yl]-1-oxopropan-2-yl]-2-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]acetamide is sourced from PubChem (CID 70878680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).