N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide

C35H54Cl2N4O3 — CID 66971289

IUPACN-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
SMILESCC(=O)NC[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@H]1CCN(C(C)(C)C)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C35H54Cl2N4O3/c1-22(42)38-20-25-19-26(41(32(44)33(2,3)4)24-12-15-35(8,9)16-13-24)21-39(25)31(43)28-14-17-40(34(5,6)7)30(28)27-11-10-23(36)18-29(27)37/h10-11,18,24-26,28,30H,12-17,19-21H2,1-9H3,(H,38,42)/t25-,26-,28-,30?/m0/s1
InChIKeyVKUAWPXPQOIJHH-DYRZYVISSA-N
MW649.75 g/mol
LogP7.10
Rot. Bonds6

About N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide

N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (PubChem CID 66971289) has the molecular formula C35H54Cl2N4O3 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
PubChem CID66971289
Molecular FormulaC35H54Cl2N4O3
Molecular Weight649.75 g/mol
Exact Mass648.36
IUPAC NameN-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
SMILESCC(=O)NC[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@H]1CCN(C(C)(C)C)C1c1ccc(Cl)cc1Cl
InChIInChI=1S/C35H54Cl2N4O3/c1-22(42)38-20-25-19-26(41(32(44)33(2,3)4)24-12-15-35(8,9)16-13-24)21-39(25)31(43)28-14-17-40(34(5,6)7)30(28)27-11-10-23(36)18-29(27)37/h10-11,18,24-26,28,30H,12-17,19-21H2,1-9H3,(H,38,42)/t25-,26-,28-,30?/m0/s1
InChIKeyVKUAWPXPQOIJHH-DYRZYVISSA-N
XLogP7.10
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?
The IUPAC name of N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (CID 66971289) is N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is CC(=O)NC[C@@H]1C[C@H](N(C(=O)C(C)(C)C)C2CCC(C)(C)CC2)CN1C(=O)[C@H]1CCN(C(C)(C)C)C1c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?
The InChIKey is VKUAWPXPQOIJHH-DYRZYVISSA-N. The full InChI is InChI=1S/C35H54Cl2N4O3/c1-22(42)38-20-25-19-26(41(32(44)33(2,3)4)24-12-15-35(8,9)16-13-24)21-39(25)31(43)28-14-17-40(34(5,6)7)30(28)27-11-10-23(36)18-29(27)37/h10-11,18,24-26,28,30H,12-17,19-21H2,1-9H3,(H,38,42)/t25-,26-,28-,30?/m0/s1.
What are the key properties of N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?
N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide has a molecular weight of 649.75 g/mol, XLogP of 7.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(acetamidomethyl)-1-[(3S)-1-tert-butyl-2-(2,4-dichlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 66971289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).