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

C36H56Cl2N4O4 — CID 169431841

IUPACN-[(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
SMILESCC1CCC(N(C(=O)C(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)N(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1.Cl
InChIInChI=1S/C36H55ClN4O4.ClH/c1-24-8-14-27(15-9-24)41(34(44)35(2,3)4)28-20-31(33(43)38-16-18-45-19-17-38)40(21-28)32(42)30-23-39(36(5,6)7)22-29(30)25-10-12-26(37)13-11-25;/h10-13,24,27-31H,8-9,14-23H2,1-7H3;1H/t24?,27?,28-,29-,30+,31-;/m0./s1
InChIKeyPVVKNNUKZBJXGQ-HNKKTDSXSA-N
MW679.77 g/mol
LogP5.86
Rot. Bonds5

About 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

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 (PubChem CID 169431841) has the molecular formula C36H56Cl2N4O4 and a molecular weight of 679.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID169431841
Molecular FormulaC36H56Cl2N4O4
Molecular Weight679.77 g/mol
Exact Mass678.37
IUPAC NameN-[(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
SMILESCC1CCC(N(C(=O)C(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)N(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1.Cl
InChIInChI=1S/C36H55ClN4O4.ClH/c1-24-8-14-27(15-9-24)41(34(44)35(2,3)4)28-20-31(33(43)38-16-18-45-19-17-38)40(21-28)32(42)30-23-39(36(5,6)7)22-29(30)25-10-12-26(37)13-11-25;/h10-13,24,27-31H,8-9,14-23H2,1-7H3;1H/t24?,27?,28-,29-,30+,31-;/m0./s1
InChIKeyPVVKNNUKZBJXGQ-HNKKTDSXSA-N
XLogP5.86
TPSA73.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.77
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 91387164
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4-methylcyclohexyl)-propanoylamino]pyrrolidine-2-carboxylic acid
CID 165023927
N-[(5R)-5-acetyl-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 24827122
1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-ethyl-N-methylpyrrolidine-2-carboxamide
CID 24826755
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
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)-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-[(5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(hydroxymethyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)-2,2-dimethylpropanamide
CID 24827026
(2S,4S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-N-phenylpyrrolidine-2-carboxamide
CID 24826840
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,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-ethylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)acetamide
CID 46236206
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)-3-hydroxy-2,2-dimethylpropanamide;2,2,2-trifluoroacetic acid
CID 86761572

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(N(C(=O)C(C)(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)N(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(Cl)cc3)C2)CC1.Cl.
What is the InChIKey of 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?
The InChIKey is PVVKNNUKZBJXGQ-HNKKTDSXSA-N. The full InChI is InChI=1S/C36H55ClN4O4.ClH/c1-24-8-14-27(15-9-24)41(34(44)35(2,3)4)28-20-31(33(43)38-16-18-45-19-17-38)40(21-28)32(42)30-23-39(36(5,6)7)22-29(30)25-10-12-26(37)13-11-25;/h10-13,24,27-31H,8-9,14-23H2,1-7H3;1H/t24?,27?,28-,29-,30+,31-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 679.77 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169431841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).