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

C30H39F2N3O5 — CID 514657

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(C)C)c1
InChIInChI=1S/C30H39F2N3O5/c1-17(2)15-33-27(39)25-29(5,6)30(31,32)16-35(25)28(40)24(37)22(14-20-10-8-7-9-11-20)34-26(38)21-12-18(3)13-23(36)19(21)4/h7-13,17,22,24-25,36-37H,14-16H2,1-6H3,(H,33,39)(H,34,38)/t22-,24-,25+/m0/s1
InChIKeyOJTLOAMVGNDFAN-ZKMPZPQNSA-N
MW559.65 g/mol
LogP3.36
Rot. Bonds9

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

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 514657) has the molecular formula C30H39F2N3O5 and a molecular weight of 559.65 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID514657
Molecular FormulaC30H39F2N3O5
Molecular Weight559.65 g/mol
Exact Mass559.29
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCC(C)C)c1
InChIInChI=1S/C30H39F2N3O5/c1-17(2)15-33-27(39)25-29(5,6)30(31,32)16-35(25)28(40)24(37)22(14-20-10-8-7-9-11-20)34-26(38)21-12-18(3)13-23(36)19(21)4/h7-13,17,22,24-25,36-37H,14-16H2,1-6H3,(H,33,39)(H,34,38)/t22-,24-,25+/m0/s1
InChIKeyOJTLOAMVGNDFAN-ZKMPZPQNSA-N
XLogP3.36
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 514657) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide is Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[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)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is OJTLOAMVGNDFAN-ZKMPZPQNSA-N. The full InChI is InChI=1S/C30H39F2N3O5/c1-17(2)15-33-27(39)25-29(5,6)30(31,32)16-35(25)28(40)24(37)22(14-20-10-8-7-9-11-20)34-26(38)21-12-18(3)13-23(36)19(21)4/h7-13,17,22,24-25,36-37H,14-16H2,1-6H3,(H,33,39)(H,34,38)/t22-,24-,25+/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 3.36, 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)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 514657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).