3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate

C29H36N3O4- — CID 178166857

IUPAC3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate
SMILESCc1cc(C(=O)[O-])ccc1C1CCC(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C29H37N3O4/c1-18(2)20-6-11-24(12-7-20)31-29(36)32-16-4-5-26(32)27(33)30-23-13-8-21(9-14-23)25-15-10-22(28(34)35)17-19(25)3/h6-7,10-12,15,17-18,21,23,26H,4-5,8-9,13-14,16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35)/p-1/t21?,23?,26-/m1/s1
InChIKeyKKHTXCXCYNSNRT-GMLYINLCSA-M
MW490.62 g/mol
LogP4.32
Rot. Bonds6

About 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate

3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate (PubChem CID 178166857) has the molecular formula C29H36N3O4- and a molecular weight of 490.62 g/mol. Its IUPAC name is 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate.

Molecular Properties

Compound Name3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate
PubChem CID178166857
Molecular FormulaC29H36N3O4-
Molecular Weight490.62 g/mol
Exact Mass490.27
IUPAC Name3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate
SMILESCc1cc(C(=O)[O-])ccc1C1CCC(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C29H37N3O4/c1-18(2)20-6-11-24(12-7-20)31-29(36)32-16-4-5-26(32)27(33)30-23-13-8-21(9-14-23)25-15-10-22(28(34)35)17-19(25)3/h6-7,10-12,15,17-18,21,23,26H,4-5,8-9,13-14,16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35)/p-1/t21?,23?,26-/m1/s1
InChIKeyKKHTXCXCYNSNRT-GMLYINLCSA-M
XLogP4.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate?
The IUPAC name of 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate (CID 178166857) is 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate.
What is the SMILES notation for 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate?
The canonical SMILES for 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate is Cc1cc(C(=O)[O-])ccc1C1CCC(NC(=O)[C@H]2CCCN2C(=O)Nc2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate?
The InChIKey is KKHTXCXCYNSNRT-GMLYINLCSA-M. The full InChI is InChI=1S/C29H37N3O4/c1-18(2)20-6-11-24(12-7-20)31-29(36)32-16-4-5-26(32)27(33)30-23-13-8-21(9-14-23)25-15-10-22(28(34)35)17-19(25)3/h6-7,10-12,15,17-18,21,23,26H,4-5,8-9,13-14,16H2,1-3H3,(H,30,33)(H,31,36)(H,34,35)/p-1/t21?,23?,26-/m1/s1.
What are the key properties of 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate?
3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate has a molecular weight of 490.62 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[[(2R)-1-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-2-carbonyl]amino]cyclohexyl]benzoate is sourced from PubChem (CID 178166857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).