(2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

C37H42Cl2N6O3 — CID 101347035

About (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one

(2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one (PubChem CID 101347035) has the molecular formula C37H42Cl2N6O3 and a molecular weight of 689.69 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

Molecular Properties

• Compound Name: (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• PubChem CID: 101347035
• Molecular Formula: C37H42Cl2N6O3
• Molecular Weight: 689.69 g/mol
• Exact Mass: 688.27
• IUPAC Name: (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one
• SMILES: Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
• InChI: InChI=1S/C37H42Cl2N6O3/c1-23-15-24(2)17-26(16-23)36(47)44-13-14-45(34(22-44)25-7-8-30(38)31(39)18-25)35(46)21-41-28-9-11-43(12-10-28)37(48)32(40)19-27-20-42-33-6-4-3-5-29(27)33/h3-8,15-18,20,28,32,34,41-42H,9-14,19,21-22,40H2,1-2H3/t32-,34-/m0/s1
• InChIKey: PAHVPEPWQTXJBD-TWJUONSBSA-N
• XLogP: 5.27
• TPSA: 114.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.69
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?

The IUPAC name of (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one (CID 101347035) is (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one.

What is the SMILES notation for (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?

The canonical SMILES for (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@@H](N)Cc4c[nH]c5ccccc45)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1.

What is the InChIKey of (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?

The InChIKey is PAHVPEPWQTXJBD-TWJUONSBSA-N. The full InChI is InChI=1S/C37H42Cl2N6O3/c1-23-15-24(2)17-26(16-23)36(47)44-13-14-45(34(22-44)25-7-8-30(38)31(39)18-25)35(46)21-41-28-9-11-43(12-10-28)37(48)32(40)19-27-20-42-33-6-4-3-5-29(27)33/h3-8,15-18,20,28,32,34,41-42H,9-14,19,21-22,40H2,1-2H3/t32-,34-/m0/s1.

What are the key properties of (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one?

(2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one has a molecular weight of 689.69 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-1-[4-[[2-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]amino]piperidin-1-yl]-3-(1H-indol-3-yl)propan-1-one is sourced from PubChem (CID 101347035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).