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

C27H40ClN5O2 — CID 69000401

IUPACN-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
SMILES[H]/N=C(\N)N1CC(C(=O)N2CCC(N(C(=O)C(C)C)C3CCC(C)CC3)C2)C(c2ccc(Cl)cc2)C1
InChIInChI=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)
InChIKeyOLUDSBOZUYCNHN-UHFFFAOYSA-N
MW502.10 g/mol
LogP3.91
Rot. Bonds5

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

N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide (PubChem CID 69000401) has the molecular formula C27H40ClN5O2 and a molecular weight of 502.10 g/mol. Its IUPAC name is N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide.

Molecular Properties

Compound NameN-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
PubChem CID69000401
Molecular FormulaC27H40ClN5O2
Molecular Weight502.10 g/mol
Exact Mass501.29
IUPAC NameN-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide
SMILES[H]/N=C(\N)N1CC(C(=O)N2CCC(N(C(=O)C(C)C)C3CCC(C)CC3)C2)C(c2ccc(Cl)cc2)C1
InChIInChI=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)
InChIKeyOLUDSBOZUYCNHN-UHFFFAOYSA-N
XLogP3.91
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.10
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?
The IUPAC name of N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide (CID 69000401) is N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide.
What is the SMILES notation for N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?
The canonical SMILES for N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide is [H]/N=C(\N)N1CC(C(=O)N2CCC(N(C(=O)C(C)C)C3CCC(C)CC3)C2)C(c2ccc(Cl)cc2)C1.
What is the InChIKey of N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?
The InChIKey is OLUDSBOZUYCNHN-UHFFFAOYSA-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).
What are the key properties of N-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide?
N-[1-[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-[1-[1-carbamimidoyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-2-methyl-N-(4-methylcyclohexyl)propanamide is sourced from PubChem (CID 69000401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).