(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

C34H40F2N4O5 — CID 163601030

IUPAC(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
SMILESCc1cc(O)c(C)c(C(=O)N[C@@H](CCc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2ccncc2C)c1
InChIInChI=1S/C34H40F2N4O5/c1-20-15-25(22(3)27(41)16-20)30(43)39-26(12-11-23-9-7-6-8-10-23)28(42)32(45)40-19-34(35,36)33(4,5)29(40)31(44)38-18-24-13-14-37-17-21(24)2/h6-10,13-17,26,28-29,41-42H,11-12,18-19H2,1-5H3,(H,38,44)(H,39,43)/t26-,28-,29+/m0/s1
InChIKeyGXQRYMMSLPMYIU-PIZZNKLWSA-N
MW622.71 g/mol
LogP3.99
Rot. Bonds10

About (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

(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 (PubChem CID 163601030) has the molecular formula C34H40F2N4O5 and a molecular weight of 622.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163601030
Molecular FormulaC34H40F2N4O5
Molecular Weight622.71 g/mol
Exact Mass622.30
IUPAC Name(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
SMILESCc1cc(O)c(C)c(C(=O)N[C@@H](CCc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2ccncc2C)c1
InChIInChI=1S/C34H40F2N4O5/c1-20-15-25(22(3)27(41)16-20)30(43)39-26(12-11-23-9-7-6-8-10-23)28(42)32(45)40-19-34(35,36)33(4,5)29(40)31(44)38-18-24-13-14-37-17-21(24)2/h6-10,13-17,26,28-29,41-42H,11-12,18-19H2,1-5H3,(H,38,44)(H,39,43)/t26-,28-,29+/m0/s1
InChIKeyGXQRYMMSLPMYIU-PIZZNKLWSA-N
XLogP3.99
TPSA131.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
(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-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 5279003
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
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)-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
N-ethyl-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043057
(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
(4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[(4-methyl-3-pyridinyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 514479
N-[[4-(dimethylamino)phenyl]methyl]-4,4-difluoro-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 21043005
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
N-[(2R)-butan-2-yl]-4,4-difluoro-1-[2-hydroxy-2-[1-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-2-phenylcyclopropyl]acetyl]-3,3-dimethylpyrrolidine-2-carboxamide
CID 162580664

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]-5-phenylpentanoyl]-3,3-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(O)c(C)c(C(=O)N[C@@H](CCc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)[C@H]2C(=O)NCc2ccncc2C)c1.
What is the InChIKey of (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?
The InChIKey is GXQRYMMSLPMYIU-PIZZNKLWSA-N. The full InChI is InChI=1S/C34H40F2N4O5/c1-20-15-25(22(3)27(41)16-20)30(43)39-26(12-11-23-9-7-6-8-10-23)28(42)32(45)40-19-34(35,36)33(4,5)29(40)31(44)38-18-24-13-14-37-17-21(24)2/h6-10,13-17,26,28-29,41-42H,11-12,18-19H2,1-5H3,(H,38,44)(H,39,43)/t26-,28-,29+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 622.71 g/mol, XLogP of 3.99, 10 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]-5-phenylpentanoyl]-3,3-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163601030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).