N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide

C27H40ClN5O2 — CID 66970972

About N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide

N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide (PubChem CID 66970972) has the molecular formula C27H40ClN5O2 and a molecular weight of 502.10 g/mol. Its IUPAC name is N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
• PubChem CID: 66970972
• Molecular Formula: C27H40ClN5O2
• Molecular Weight: 502.10 g/mol
• Exact Mass: 501.29
• IUPAC Name: N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
• SMILES: [H]/N=C(\N)N1C[C@@H](C(=O)N2CC[C@H](N(C(=O)C(C)C)C3CCC(C)CC3)C2)[C@H](c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H40ClN5O2/c1-17(2)25(34)33(21-10-4-18(3)5-11-21)22-12-13-31(14-22)26(35)24-16-32(27(29)30)15-23(24)19-6-8-20(28)9-7-19/h6-9,17-18,21-24H,4-5,10-16H2,1-3H3,(H3,29,30)/t18?,21?,22-,23-,24+/m0/s1
• InChIKey: OLUDSBOZUYCNHN-AXNGQORHSA-N
• XLogP: 3.91
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.10
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?

The IUPAC name of N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide (CID 66970972) is N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide.

What is the SMILES notation for N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?

The canonical SMILES for N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide is [H]/N=C(\N)N1C[C@@H](C(=O)N2CC[C@H](N(C(=O)C(C)C)C3CCC(C)CC3)C2)[C@H](c2ccc(Cl)cc2)C1.

What is the InChIKey of N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?

The InChIKey is OLUDSBOZUYCNHN-AXNGQORHSA-N. The full InChI is InChI=1S/C27H40ClN5O2/c1-17(2)25(34)33(21-10-4-18(3)5-11-21)22-12-13-31(14-22)26(35)24-16-32(27(29)30)15-23(24)19-6-8-20(28)9-7-19/h6-9,17-18,21-24H,4-5,10-16H2,1-3H3,(H3,29,30)/t18?,21?,22-,23-,24+/m0/s1.

What are the key properties of N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?

N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide has a molecular weight of 502.10 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[(3S,4R)-1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 66970972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).