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

C32H36F2N4O5 — CID 5279003

IUPAC(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)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)NCc2ccccn2)c1
InChIInChI=1S/C32H36F2N4O5/c1-19-14-23(20(2)25(39)15-19)28(41)37-24(16-21-10-6-5-7-11-21)26(40)30(43)38-18-32(33,34)31(3,4)27(38)29(42)36-17-22-12-8-9-13-35-22/h5-15,24,26-27,39-40H,16-18H2,1-4H3,(H,36,42)(H,37,41)/t24-,26-,27+/m0/s1
InChIKeyIKNDEQDPRMXJDA-DOEKTCAHSA-N
MW594.66 g/mol
LogP3.29
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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 5279003) has the molecular formula C32H36F2N4O5 and a molecular weight of 594.66 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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID5279003
Molecular FormulaC32H36F2N4O5
Molecular Weight594.66 g/mol
Exact Mass594.27
IUPAC Name(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)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)NCc2ccccn2)c1
InChIInChI=1S/C32H36F2N4O5/c1-19-14-23(20(2)25(39)15-19)28(41)37-24(16-21-10-6-5-7-11-21)26(40)30(43)38-18-32(33,34)31(3,4)27(38)29(42)36-17-22-12-8-9-13-35-22/h5-15,24,26-27,39-40H,16-18H2,1-4H3,(H,36,42)(H,37,41)/t24-,26-,27+/m0/s1
InChIKeyIKNDEQDPRMXJDA-DOEKTCAHSA-N
XLogP3.29
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 53.29
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]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 70341988
4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 69425184
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide
CID 163601030
N-ethyl-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043057
4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 143016739
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 514623
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 514620
4-fluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 21042800
(2S,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 71209568
N-[4-(3,3-difluoro-4,4-dimethylpyrrolidin-1-yl)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-3-hydroxy-2,5-dimethylbenzamide
CID 143016762
(2S)-4,4-difluoro-N-[(2-fluorophenyl)methyl]-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-5-phenylpentanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 163789725
(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(3-morpholin-4-ylpropyl)pyrrolidine-2-carboxamide
CID 58682203

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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 5279003) is (2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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)NCc2ccccn2)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-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is IKNDEQDPRMXJDA-DOEKTCAHSA-N. The full InChI is InChI=1S/C32H36F2N4O5/c1-19-14-23(20(2)25(39)15-19)28(41)37-24(16-21-10-6-5-7-11-21)26(40)30(43)38-18-32(33,34)31(3,4)27(38)29(42)36-17-22-12-8-9-13-35-22/h5-15,24,26-27,39-40H,16-18H2,1-4H3,(H,36,42)(H,37,41)/t24-,26-,27+/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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 594.66 g/mol, XLogP of 3.29, 9 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]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 5279003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).