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

C30H39F2N3O5 — CID 5278976

IUPAC(2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCC[C@@H](C)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/C30H39F2N3O5/c1-7-18(3)33-27(39)25-29(5,6)30(31,32)16-35(25)28(40)24(37)22(15-20-11-9-8-10-12-20)34-26(38)21-13-17(2)14-23(36)19(21)4/h8-14,18,22,24-25,36-37H,7,15-16H2,1-6H3,(H,33,39)(H,34,38)/t18-,22+,24+,25-/m1/s1
InChIKeyBZVPDWZHOZILFP-QVJDATKISA-N
MW559.65 g/mol
LogP3.50
Rot. Bonds9

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

(2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 5278976) has the molecular formula C30H39F2N3O5 and a molecular weight of 559.65 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
PubChem CID5278976
Molecular FormulaC30H39F2N3O5
Molecular Weight559.65 g/mol
Exact Mass559.29
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCC[C@@H](C)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/C30H39F2N3O5/c1-7-18(3)33-27(39)25-29(5,6)30(31,32)16-35(25)28(40)24(37)22(15-20-11-9-8-10-12-20)34-26(38)21-13-17(2)14-23(36)19(21)4/h8-14,18,22,24-25,36-37H,7,15-16H2,1-6H3,(H,33,39)(H,34,38)/t18-,22+,24+,25-/m1/s1
InChIKeyBZVPDWZHOZILFP-QVJDATKISA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-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)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 5278976) is (2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is CC[C@@H](C)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)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The InChIKey is BZVPDWZHOZILFP-QVJDATKISA-N. The full InChI is InChI=1S/C30H39F2N3O5/c1-7-18(3)33-27(39)25-29(5,6)30(31,32)16-35(25)28(40)24(37)22(15-20-11-9-8-10-12-20)34-26(38)21-13-17(2)14-23(36)19(21)4/h8-14,18,22,24-25,36-37H,7,15-16H2,1-6H3,(H,33,39)(H,34,38)/t18-,22+,24+,25-/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
(2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 559.65 g/mol, XLogP of 3.50, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5278976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).