(2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide

C27H33Cl2N3O2 — CID 90667273

IUPAC(2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCCCO)[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2N3O2/c1-26(2,3)16-22-27(17-30,19-9-11-20(28)12-10-19)23(18-7-6-8-21(29)15-18)24(32-22)25(34)31-13-4-5-14-33/h6-12,15,22-24,32-33H,4-5,13-14,16H2,1-3H3,(H,31,34)/t22-,23+,24+,27-/m0/s1
InChIKeyICESTUDHXOWBEJ-VNAWGFGGSA-N
MW502.49 g/mol
LogP5.20
Rot. Bonds8

About (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide (PubChem CID 90667273) has the molecular formula C27H33Cl2N3O2 and a molecular weight of 502.49 g/mol. Its IUPAC name is (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
PubChem CID90667273
Molecular FormulaC27H33Cl2N3O2
Molecular Weight502.49 g/mol
Exact Mass501.19
IUPAC Name(2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCCCO)[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
InChIInChI=1S/C27H33Cl2N3O2/c1-26(2,3)16-22-27(17-30,19-9-11-20(28)12-10-19)23(18-7-6-8-21(29)15-18)24(32-22)25(34)31-13-4-5-14-33/h6-12,15,22-24,32-33H,4-5,13-14,16H2,1-3H3,(H,31,34)/t22-,23+,24+,27-/m0/s1
InChIKeyICESTUDHXOWBEJ-VNAWGFGGSA-N
XLogP5.20
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.49
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3r,4r,5s)-3-(3-Chlorophenyl)-4-(4-Chlorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 45139212
(3s,4r,5s)-3-(3-Chloro-2-Fluorophenyl)-4-(4-Chloro-2-Fluorophenyl)-4-Cyano-N-[(3s)-3,4-Dihydroxybutyl]-5-(2,2-Dimethylpropyl)-D-Prolinamide
CID 59249286
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-(4-hydroxybutan-2-yl)propanamide
CID 56670128
2,2-Bis(4-chlorophenyl)-N-[2-({2-[(2S,4S)-2-cyano-4-fluoropyrrolidin-1-yl]-2-oxoethyl}amino)-2-methylpropyl]acetamide
CID 44560279
1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 56666700
1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]cyclobutane-1-carboxamide
CID 56670127
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225559
(2R,3S,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 90667274
(S)-N-{2-(Aminomethyl)-5-chlorobenzyl}-1-{(R)-2-(2-hydroxyethyl)-3,3-dimethylbutanoyl}pyrrolidine-2-carboxamide
CID 118482814
2,2-bis(4-chlorophenyl)-N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]acetamide
CID 70693949
(2R,3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidin-1-ium-2-carboxamide
CID 78225442
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[(1-methylcyclohexyl)methyl]pyrrolidine-2-carboxamide
CID 45137139

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide (CID 90667273) is (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide is CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCCCO)[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1.
What is the InChIKey of (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide?
The InChIKey is ICESTUDHXOWBEJ-VNAWGFGGSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2/c1-26(2,3)16-22-27(17-30,19-9-11-20(28)12-10-19)23(18-7-6-8-21(29)15-18)24(32-22)25(34)31-13-4-5-14-33/h6-12,15,22-24,32-33H,4-5,13-14,16H2,1-3H3,(H,31,34)/t22-,23+,24+,27-/m0/s1.
What are the key properties of (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide has a molecular weight of 502.49 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-N-(4-hydroxybutyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 90667273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).