(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide

C41H61F2N5O5 — CID 46219678

IUPAC(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
SMILESCC(C)N1CCN(C(=O)[C@H]2CC(N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C41H61F2N5O5/c1-27(2)44-15-17-45(18-16-44)39(50)36-23-31(48(40(51)37-6-5-19-53-37)30-9-13-41(3,4)14-10-30)24-47(36)38(49)34-26-46(29-11-20-52-21-12-29)25-33(34)32-8-7-28(42)22-35(32)43/h7-8,22,27,29-31,33-34,36-37H,5-6,9-21,23-26H2,1-4H3/t31?,33-,34+,36+,37-/m0/s1
InChIKeyJPSWKADMHZOLFA-PKBILUAJSA-N
MW741.96 g/mol
LogP4.66
Rot. Bonds8

About (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide

(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide (PubChem CID 46219678) has the molecular formula C41H61F2N5O5 and a molecular weight of 741.96 g/mol. Its IUPAC name is (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
PubChem CID46219678
Molecular FormulaC41H61F2N5O5
Molecular Weight741.96 g/mol
Exact Mass741.46
IUPAC Name(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
SMILESCC(C)N1CCN(C(=O)[C@H]2CC(N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C41H61F2N5O5/c1-27(2)44-15-17-45(18-16-44)39(50)36-23-31(48(40(51)37-6-5-19-53-37)30-9-13-41(3,4)14-10-30)24-47(36)38(49)34-26-46(29-11-20-52-21-12-29)25-33(34)32-8-7-28(42)22-35(32)43/h7-8,22,27,29-31,33-34,36-37H,5-6,9-21,23-26H2,1-4H3/t31?,33-,34+,36+,37-/m0/s1
InChIKeyJPSWKADMHZOLFA-PKBILUAJSA-N
XLogP4.66
TPSA85.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500741.96
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide with MolForge

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Related Compounds

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 67357981
(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-pyridazin-3-ylpyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 58432585
(2S)-N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 46236024
N-[(3S,5S)-1-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46236030
N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 140550949
N-[(3S,5S)-1-[(3S,4R)-1-cyclopropyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-hydroxy-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide
CID 46219915
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 140550951
N-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46220024
N-[(5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)-2,2-dimethylpropanamide
CID 46219559
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)oxolane-2-carboxamide
CID 140550952
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(oxan-2-yl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
CID 140543707
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-[(2S)-oxolane-2-carbonyl]amino]-2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 67391463

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide (CID 46219678) is (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide is CC(C)N1CCN(C(=O)[C@H]2CC(N(C(=O)[C@@H]3CCCO3)C3CCC(C)(C)CC3)CN2C(=O)[C@@H]2CN(C3CCOCC3)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide?
The InChIKey is JPSWKADMHZOLFA-PKBILUAJSA-N. The full InChI is InChI=1S/C41H61F2N5O5/c1-27(2)44-15-17-45(18-16-44)39(50)36-23-31(48(40(51)37-6-5-19-53-37)30-9-13-41(3,4)14-10-30)24-47(36)38(49)34-26-46(29-11-20-52-21-12-29)25-33(34)32-8-7-28(42)22-35(32)43/h7-8,22,27,29-31,33-34,36-37H,5-6,9-21,23-26H2,1-4H3/t31?,33-,34+,36+,37-/m0/s1.
What are the key properties of (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide?
(2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide has a molecular weight of 741.96 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5R)-1-[(3S,4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonyl]-5-(4-propan-2-ylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide is sourced from PubChem (CID 46219678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).