N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide

C37H56ClN5O4 — CID 46234498

About N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide

N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide (PubChem CID 46234498) has the molecular formula C37H56ClN5O4 and a molecular weight of 670.34 g/mol. Its IUPAC name is N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide
• PubChem CID: 46234498
• Molecular Formula: C37H56ClN5O4
• Molecular Weight: 670.34 g/mol
• Exact Mass: 669.40
• IUPAC Name: N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide
• SMILES: CN1CCN(C(=O)[C@H]2C[C@H](N(C(=O)C(C)(C)CO)C3CCC(C)(C)CC3)CN2C(=O)[C@@H]2CN(C3CC3)C[C@H]2c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C37H56ClN5O4/c1-36(2)14-12-28(13-15-36)43(35(47)37(3,4)24-44)29-20-32(34(46)40-18-16-39(5)17-19-40)42(21-29)33(45)31-23-41(27-10-11-27)22-30(31)25-6-8-26(38)9-7-25/h6-9,27-32,44H,10-24H2,1-5H3/t29-,30-,31+,32+/m0/s1
• InChIKey: IWOHNKBVWQCWGE-GASGPIRDSA-N
• XLogP: 4.08
• TPSA: 87.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.34
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide?

The IUPAC name of N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide (CID 46234498) is N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide.

What is the SMILES notation for N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide?

The canonical SMILES for N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide is CN1CCN(C(=O)[C@H]2C[C@H](N(C(=O)C(C)(C)CO)C3CCC(C)(C)CC3)CN2C(=O)[C@@H]2CN(C3CC3)C[C@H]2c2ccc(Cl)cc2)CC1.

What is the InChIKey of N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide?

The InChIKey is IWOHNKBVWQCWGE-GASGPIRDSA-N. The full InChI is InChI=1S/C37H56ClN5O4/c1-36(2)14-12-28(13-15-36)43(35(47)37(3,4)24-44)29-20-32(34(46)40-18-16-39(5)17-19-40)42(21-29)33(45)31-23-41(27-10-11-27)22-30(31)25-6-8-26(38)9-7-25/h6-9,27-32,44H,10-24H2,1-5H3/t29-,30-,31+,32+/m0/s1.

What are the key properties of N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide?

N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide has a molecular weight of 670.34 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide is sourced from PubChem (CID 46234498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).