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

C34H54F2N4O2 — CID 66971053

IUPACN-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
SMILESCC(N)[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(F)cc1F
InChIInChI=1S/C34H54F2N4O2/c1-21(37)28-19-24(40(31(42)32(2,3)4)23-12-15-34(8,9)16-13-23)20-38(28)30(41)26-14-17-39(33(5,6)7)29(26)25-11-10-22(35)18-27(25)36/h10-11,18,21,23-24,26,28-29H,12-17,19-20,37H2,1-9H3/t21?,24-,26-,28-,29?/m0/s1
InChIKeySSFMCYCZWVRYHP-MNOIFPSOSA-N
MW588.83 g/mol
LogP6.29
Rot. Bonds5

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

N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (PubChem CID 66971053) has the molecular formula C34H54F2N4O2 and a molecular weight of 588.83 g/mol. Its IUPAC name is N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
PubChem CID66971053
Molecular FormulaC34H54F2N4O2
Molecular Weight588.83 g/mol
Exact Mass588.42
IUPAC NameN-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
SMILESCC(N)[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(F)cc1F
InChIInChI=1S/C34H54F2N4O2/c1-21(37)28-19-24(40(31(42)32(2,3)4)23-12-15-34(8,9)16-13-23)20-38(28)30(41)26-14-17-39(33(5,6)7)29(26)25-11-10-22(35)18-27(25)36/h10-11,18,21,23-24,26,28-29H,12-17,19-20,37H2,1-9H3/t21?,24-,26-,28-,29?/m0/s1
InChIKeySSFMCYCZWVRYHP-MNOIFPSOSA-N
XLogP6.29
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 56.29
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-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?
The IUPAC name of N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide (CID 66971053) is N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is CC(N)[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(F)cc1F.
What is the InChIKey of N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?
The InChIKey is SSFMCYCZWVRYHP-MNOIFPSOSA-N. The full InChI is InChI=1S/C34H54F2N4O2/c1-21(37)28-19-24(40(31(42)32(2,3)4)23-12-15-34(8,9)16-13-23)20-38(28)30(41)26-14-17-39(33(5,6)7)29(26)25-11-10-22(35)18-27(25)36/h10-11,18,21,23-24,26,28-29H,12-17,19-20,37H2,1-9H3/t21?,24-,26-,28-,29?/m0/s1.
What are the key properties of N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide?
N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide has a molecular weight of 588.83 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-5-(1-aminoethyl)-1-[(3S)-1-tert-butyl-2-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 66971053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).