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

C36H52ClN5O4 — CID 140550949

IUPACN-[(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
SMILESCC1CCC(N(C(=O)C2CCCO2)[C@H]2C[C@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@@H]3CN(C4CC4)C[C@H]3c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C36H52ClN5O4/c1-24-5-11-28(12-6-24)42(36(45)33-4-3-19-46-33)29-20-32(35(44)39-17-15-38(2)16-18-39)41(21-29)34(43)31-23-40(27-13-14-27)22-30(31)25-7-9-26(37)10-8-25/h7-10,24,27-33H,3-6,11-23H2,1-2H3/t24?,28?,29-,30-,31+,32+,33?/m0/s1
InChIKeyRHVIIDUMTPZDBD-NMQXWERISA-N
MW654.30 g/mol
LogP3.85
Rot. Bonds7

About 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

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 (PubChem CID 140550949) has the molecular formula C36H52ClN5O4 and a molecular weight of 654.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID140550949
Molecular FormulaC36H52ClN5O4
Molecular Weight654.30 g/mol
Exact Mass653.37
IUPAC NameN-[(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
SMILESCC1CCC(N(C(=O)C2CCCO2)[C@H]2C[C@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@@H]3CN(C4CC4)C[C@H]3c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C36H52ClN5O4/c1-24-5-11-28(12-6-24)42(36(45)33-4-3-19-46-33)29-20-32(35(44)39-17-15-38(2)16-18-39)41(21-29)34(43)31-23-40(27-13-14-27)22-30(31)25-7-9-26(37)10-8-25/h7-10,24,27-33H,3-6,11-23H2,1-2H3/t24?,28?,29-,30-,31+,32+,33?/m0/s1
InChIKeyRHVIIDUMTPZDBD-NMQXWERISA-N
XLogP3.85
TPSA76.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.30
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(3S,5S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-(1-methyl-6-oxopyridazin-3-yl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4-methylcyclohexyl)oxolane-2-carboxamide
CID 66574605
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-[(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
N-[(3S,5R)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-3-hydroxy-2,2-dimethylpropanamide
CID 46234498
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
(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
(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
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 169431841
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
(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
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)acetamide
CID 46235867
(2S,4S)-1-[(3S,4R)-4-(4-chlorophenyl)-1-cyclopropylpyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N,N-dimethylpyrrolidine-2-carboxamide
CID 24826517

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(N(C(=O)C2CCCO2)[C@H]2C[C@H](C(=O)N3CCN(C)CC3)N(C(=O)[C@@H]3CN(C4CC4)C[C@H]3c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of 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?
The InChIKey is RHVIIDUMTPZDBD-NMQXWERISA-N. The full InChI is InChI=1S/C36H52ClN5O4/c1-24-5-11-28(12-6-24)42(36(45)33-4-3-19-46-33)29-20-32(35(44)39-17-15-38(2)16-18-39)41(21-29)34(43)31-23-40(27-13-14-27)22-30(31)25-7-9-26(37)10-8-25/h7-10,24,27-33H,3-6,11-23H2,1-2H3/t24?,28?,29-,30-,31+,32+,33?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 654.30 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140550949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).