(2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

C27H36Cl2FN3O4 — CID 70235302

IUPAC(2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1[C@H]1[C@H](C(=O)NCC[C@H](O)CO)N[C@@H](CC(C)(C)C)[C@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C27H36Cl2FN3O4/c1-26(2,3)13-22-27(31,19-7-5-16(29)12-20(19)30)23(18-11-15(28)6-8-21(18)37-4)24(33-22)25(36)32-10-9-17(35)14-34/h5-8,11-12,17,22-24,33-35H,9-10,13-14,31H2,1-4H3,(H,32,36)/t17-,22-,23-,24+,27+/m0/s1
InChIKeyKOTBTBFIMCACOQ-INCZRMEFSA-N
MW556.51 g/mol
LogP3.71
Rot. Bonds9

About (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

(2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (PubChem CID 70235302) has the molecular formula C27H36Cl2FN3O4 and a molecular weight of 556.51 g/mol. Its IUPAC name is (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
PubChem CID70235302
Molecular FormulaC27H36Cl2FN3O4
Molecular Weight556.51 g/mol
Exact Mass555.21
IUPAC Name(2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1[C@H]1[C@H](C(=O)NCC[C@H](O)CO)N[C@@H](CC(C)(C)C)[C@]1(N)c1ccc(Cl)cc1F
InChIInChI=1S/C27H36Cl2FN3O4/c1-26(2,3)13-22-27(31,19-7-5-16(29)12-20(19)30)23(18-11-15(28)6-8-21(18)37-4)24(33-22)25(36)32-10-9-17(35)14-34/h5-8,11-12,17,22-24,33-35H,9-10,13-14,31H2,1-4H3,(H,32,36)/t17-,22-,23-,24+,27+/m0/s1
InChIKeyKOTBTBFIMCACOQ-INCZRMEFSA-N
XLogP3.71
TPSA116.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide (CID 70235302) is (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is COc1ccc(Cl)cc1[C@H]1[C@H](C(=O)NCC[C@H](O)CO)N[C@@H](CC(C)(C)C)[C@]1(N)c1ccc(Cl)cc1F.
What is the InChIKey of (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is KOTBTBFIMCACOQ-INCZRMEFSA-N. The full InChI is InChI=1S/C27H36Cl2FN3O4/c1-26(2,3)13-22-27(31,19-7-5-16(29)12-20(19)30)23(18-11-15(28)6-8-21(18)37-4)24(33-22)25(36)32-10-9-17(35)14-34/h5-8,11-12,17,22-24,33-35H,9-10,13-14,31H2,1-4H3,(H,32,36)/t17-,22-,23-,24+,27+/m0/s1.
What are the key properties of (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide?
(2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 3.71, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-4-amino-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-methoxyphenyl)-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70235302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).