(2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C31H40Cl2FN5O3 — CID 118680361

IUPAC(2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@@H](c3ccc(Cl)cc3NC=O)[C@H]2c2cccc(Cl)c2F)C1
InChIInChI=1S/C31H40Cl2FN5O3/c1-5-6-12-35-30(42)39-15-19(16-39)37-29(41)28-26(21-8-7-9-22(33)27(21)34)25(24(38-28)14-31(2,3)4)20-11-10-18(32)13-23(20)36-17-40/h7-11,13,17,19,24-26,28,38H,5-6,12,14-16H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t24-,25-,26-,28-/m1/s1
InChIKeyNAVPFNZACGPDQX-IYUNARRTSA-N
MW620.60 g/mol
LogP5.65
Rot. Bonds10

About (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 118680361) has the molecular formula C31H40Cl2FN5O3 and a molecular weight of 620.60 g/mol. Its IUPAC name is (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID118680361
Molecular FormulaC31H40Cl2FN5O3
Molecular Weight620.60 g/mol
Exact Mass619.25
IUPAC Name(2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@@H](c3ccc(Cl)cc3NC=O)[C@H]2c2cccc(Cl)c2F)C1
InChIInChI=1S/C31H40Cl2FN5O3/c1-5-6-12-35-30(42)39-15-19(16-39)37-29(41)28-26(21-8-7-9-22(33)27(21)34)25(24(38-28)14-31(2,3)4)20-11-10-18(32)13-23(20)36-17-40/h7-11,13,17,19,24-26,28,38H,5-6,12,14-16H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t24-,25-,26-,28-/m1/s1
InChIKeyNAVPFNZACGPDQX-IYUNARRTSA-N
XLogP5.65
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.60
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 118680361) is (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is CCCCNC(=O)N1CC(NC(=O)[C@@H]2N[C@H](CC(C)(C)C)[C@@H](c3ccc(Cl)cc3NC=O)[C@H]2c2cccc(Cl)c2F)C1.
What is the InChIKey of (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is NAVPFNZACGPDQX-IYUNARRTSA-N. The full InChI is InChI=1S/C31H40Cl2FN5O3/c1-5-6-12-35-30(42)39-15-19(16-39)37-29(41)28-26(21-8-7-9-22(33)27(21)34)25(24(38-28)14-31(2,3)4)20-11-10-18(32)13-23(20)36-17-40/h7-11,13,17,19,24-26,28,38H,5-6,12,14-16H2,1-4H3,(H,35,42)(H,36,40)(H,37,41)/t24-,25-,26-,28-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 620.60 g/mol, XLogP of 5.65, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-N-[1-(butylcarbamoyl)azetidin-3-yl]-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-formamidophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118680361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).