(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide

C27H29Cl2N5O2 — CID 59252960

About (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide (PubChem CID 59252960) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide
• PubChem CID: 59252960
• Molecular Formula: C27H29Cl2N5O2
• Molecular Weight: 526.47 g/mol
• Exact Mass: 525.17
• IUPAC Name: (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide
• SMILES: Nc1ccc(CNC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H]2CCCN2Cc2ccccc2)cn1
• InChI: InChI=1S/C27H29Cl2N5O2/c28-21-10-8-19(13-22(21)29)14-23(26(35)32-16-20-9-11-25(30)31-15-20)33-27(36)24-7-4-12-34(24)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13,15,23-24H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)(H,33,36)/t23-,24+/m0/s1
• InChIKey: XDMFTDLFLQKDIT-BJKOFHAPSA-N
• XLogP: 3.98
• TPSA: 100.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.47
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide?

The IUPAC name of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide (CID 59252960) is (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide is Nc1ccc(CNC(=O)[C@H](Cc2ccc(Cl)c(Cl)c2)NC(=O)[C@H]2CCCN2Cc2ccccc2)cn1.

What is the InChIKey of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide?

The InChIKey is XDMFTDLFLQKDIT-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c28-21-10-8-19(13-22(21)29)14-23(26(35)32-16-20-9-11-25(30)31-15-20)33-27(36)24-7-4-12-34(24)17-18-5-2-1-3-6-18/h1-3,5-6,8-11,13,15,23-24H,4,7,12,14,16-17H2,(H2,30,31)(H,32,35)(H,33,36)/t23-,24+/m0/s1.

What are the key properties of (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide?

(2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide has a molecular weight of 526.47 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]-1-benzylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59252960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).