N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide

C27H36N4O3 — CID 21341761

IUPACN-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
SMILESCCC(=O)NC1CC(C(=O)NC(CCc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)N(C)C1
InChIInChI=1S/C27H36N4O3/c1-5-25(32)28-22-16-24(31(4)17-22)27(34)30-23(12-11-20-9-7-6-8-10-20)26(33)29-21-14-18(2)13-19(3)15-21/h6-10,13-15,22-24H,5,11-12,16-17H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyQFYWBXHOVNYYEN-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.96
Rot. Bonds9

About N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide

N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide (PubChem CID 21341761) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
PubChem CID21341761
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC NameN-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide
SMILESCCC(=O)NC1CC(C(=O)NC(CCc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)N(C)C1
InChIInChI=1S/C27H36N4O3/c1-5-25(32)28-22-16-24(31(4)17-22)27(34)30-23(12-11-20-9-7-6-8-10-20)26(33)29-21-14-18(2)13-19(3)15-21/h6-10,13-15,22-24H,5,11-12,16-17H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)
InChIKeyQFYWBXHOVNYYEN-UHFFFAOYSA-N
XLogP2.96
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide?
The IUPAC name of N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide (CID 21341761) is N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide is CCC(=O)NC1CC(C(=O)NC(CCc2ccccc2)C(=O)Nc2cc(C)cc(C)c2)N(C)C1.
What is the InChIKey of N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide?
The InChIKey is QFYWBXHOVNYYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-5-25(32)28-22-16-24(31(4)17-22)27(34)30-23(12-11-20-9-7-6-8-10-20)26(33)29-21-14-18(2)13-19(3)15-21/h6-10,13-15,22-24H,5,11-12,16-17H2,1-4H3,(H,28,32)(H,29,33)(H,30,34).
What are the key properties of N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide?
N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethylanilino)-1-oxo-4-phenylbutan-2-yl]-1-methyl-4-(propanoylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 21341761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).