(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide

C31H41F2N3O6 — CID 5278973

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCC[C@@H](COC)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C31H41F2N3O6/c1-7-21(16-42-6)34-28(40)26-30(4,5)31(32,33)17-36(26)29(41)25(38)23(15-20-11-9-8-10-12-20)35-27(39)22-13-18(2)14-24(37)19(22)3/h8-14,21,23,25-26,37-38H,7,15-17H2,1-6H3,(H,34,40)(H,35,39)/t21-,23-,25-,26+/m0/s1
InChIKeyPEOWNIQJEFZPII-BJTUFNSYSA-N
MW589.68 g/mol
LogP3.12
Rot. Bonds11

About (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 5278973) has the molecular formula C31H41F2N3O6 and a molecular weight of 589.68 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide
PubChem CID5278973
Molecular FormulaC31H41F2N3O6
Molecular Weight589.68 g/mol
Exact Mass589.30
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCC[C@@H](COC)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C
InChIInChI=1S/C31H41F2N3O6/c1-7-21(16-42-6)34-28(40)26-30(4,5)31(32,33)17-36(26)29(41)25(38)23(15-20-11-9-8-10-12-20)35-27(39)22-13-18(2)14-24(37)19(22)3/h8-14,21,23,25-26,37-38H,7,15-17H2,1-6H3,(H,34,40)(H,35,39)/t21-,23-,25-,26+/m0/s1
InChIKeyPEOWNIQJEFZPII-BJTUFNSYSA-N
XLogP3.12
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.68
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

JE-2147
CID 446837
(4R)-3-[(2S,3S)-3-[(2-ethyl-3-hydroxyphenyl)formamido]-2-hydroxy-4-phenylbutanoyl]-5,5-dimethyl-N-[(2-methylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 473028
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 469327
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(4-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475182
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475183
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(2-fluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475184
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3,4-difluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475185
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-4-(3,5-difluorophenyl)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]butanoyl]pyrrolidine-2-carboxamide
CID 475186
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-[4-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxamide
CID 475188
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylphenyl)formamido]-4-[3-(trifluoromethyl)phenyl]butanoyl]pyrrolidine-2-carboxamide
CID 475190
(2S,4S)-N-tert-butyl-4-chloro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylphenyl)formamido]-4-(naphthalen-2-yl)butanoyl]pyrrolidine-2-carboxamide
CID 475216
4-Thiazolidinecarboxamide, N-(1,1-dimethylethyl)-3-((2S,3S)-2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-1-oxo-4-phenylbutyl)-5,5-dimethyl-,(4R)-
CID 154072

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]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 5278973) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-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]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide is CC[C@@H](COC)NC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(O)c2C)CC(F)(F)C1(C)C.
What is the InChIKey of (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide?
The InChIKey is PEOWNIQJEFZPII-BJTUFNSYSA-N. The full InChI is InChI=1S/C31H41F2N3O6/c1-7-21(16-42-6)34-28(40)26-30(4,5)31(32,33)17-36(26)29(41)25(38)23(15-20-11-9-8-10-12-20)35-27(39)22-13-18(2)14-24(37)19(22)3/h8-14,21,23,25-26,37-38H,7,15-17H2,1-6H3,(H,34,40)(H,35,39)/t21-,23-,25-,26+/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]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide?
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 589.68 g/mol, XLogP of 3.12, 11 rotatable bonds, 4 hydrogen bond donors, and 6 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]-N-[(2S)-1-methoxybutan-2-yl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5278973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).