(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide

C30H38F3N3O5 — CID 5278981

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cccc(F)c2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(C)C)c1
InChIInChI=1S/C30H38F3N3O5/c1-16(2)14-34-27(40)25-29(5,6)30(32,33)15-36(25)28(41)24(38)22(13-19-8-7-9-20(31)12-19)35-26(39)21-10-17(3)11-23(37)18(21)4/h7-12,16,22,24-25,37-38H,13-15H2,1-6H3,(H,34,40)(H,35,39)/t22-,24-,25+/m0/s1
InChIKeyJJNJTKQDAOFDPO-ZKMPZPQNSA-N
MW577.64 g/mol
LogP3.49
Rot. Bonds9

About (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 5278981) has the molecular formula C30H38F3N3O5 and a molecular weight of 577.64 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID5278981
Molecular FormulaC30H38F3N3O5
Molecular Weight577.64 g/mol
Exact Mass577.28
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cccc(F)c2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(C)C)c1
InChIInChI=1S/C30H38F3N3O5/c1-16(2)14-34-27(40)25-29(5,6)30(32,33)15-36(25)28(41)24(38)22(13-19-8-7-9-20(31)12-19)35-26(39)21-10-17(3)11-23(37)18(21)4/h7-12,16,22,24-25,37-38H,13-15H2,1-6H3,(H,34,40)(H,35,39)/t22-,24-,25+/m0/s1
InChIKeyJJNJTKQDAOFDPO-ZKMPZPQNSA-N
XLogP3.49
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 5278981) is (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide is Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2cccc(F)c2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(C)C)c1.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is JJNJTKQDAOFDPO-ZKMPZPQNSA-N. The full InChI is InChI=1S/C30H38F3N3O5/c1-16(2)14-34-27(40)25-29(5,6)30(32,33)15-36(25)28(41)24(38)22(13-19-8-7-9-20(31)12-19)35-26(39)21-10-17(3)11-23(37)18(21)4/h7-12,16,22,24-25,37-38H,13-15H2,1-6H3,(H,34,40)(H,35,39)/t22-,24-,25+/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 577.64 g/mol, XLogP of 3.49, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]butanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 5278981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).