N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide

C28H44ClN5O2 — CID 69143452

About N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide

N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide (PubChem CID 69143452) has the molecular formula C28H44ClN5O2 and a molecular weight of 518.15 g/mol. Its IUPAC name is N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
• PubChem CID: 69143452
• Molecular Formula: C28H44ClN5O2
• Molecular Weight: 518.15 g/mol
• Exact Mass: 517.32
• IUPAC Name: N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide
• SMILES: CC(C)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC[C@H]2CCCN2)C1
• InChI: InChI=1S/C28H44ClN5O2/c1-20(2)28(36)34(24-8-4-3-5-9-24)25-14-16-33(19-25)32-27(35)26(31-18-23-7-6-15-30-23)17-21-10-12-22(29)13-11-21/h10-13,20,23-26,30-31H,3-9,14-19H2,1-2H3,(H,32,35)/t23-,25+,26-/m1/s1
• InChIKey: RFEFXBCIQLDRBZ-DMTNHVFBSA-N
• XLogP: 3.52
• TPSA: 76.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.15
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide?

The IUPAC name of N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide (CID 69143452) is N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide.

What is the SMILES notation for N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide?

The canonical SMILES for N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide is CC(C)C(=O)N(C1CCCCC1)[C@H]1CCN(NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC[C@H]2CCCN2)C1.

What is the InChIKey of N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide?

The InChIKey is RFEFXBCIQLDRBZ-DMTNHVFBSA-N. The full InChI is InChI=1S/C28H44ClN5O2/c1-20(2)28(36)34(24-8-4-3-5-9-24)25-14-16-33(19-25)32-27(35)26(31-18-23-7-6-15-30-23)17-21-10-12-22(29)13-11-21/h10-13,20,23-26,30-31H,3-9,14-19H2,1-2H3,(H,32,35)/t23-,25+,26-/m1/s1.

What are the key properties of N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide?

N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide has a molecular weight of 518.15 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[[(2R)-pyrrolidin-2-yl]methylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2-methylpropanamide is sourced from PubChem (CID 69143452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).