(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C31H31F4N3O5 — CID 11635741

IUPAC(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](F)C[C@@H]1C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C31H31F4N3O5/c1-18-22(11-7-13-26(18)39)28(41)37-24(14-19-8-3-2-4-9-19)27(40)30(43)38-17-21(32)15-25(38)29(42)36-16-20-10-5-6-12-23(20)31(33,34)35/h2-13,21,24-25,27,39-40H,14-17H2,1H3,(H,36,42)(H,37,41)/t21-,24-,25+,27-/m0/s1
InChIKeyXYYLYZMAVAQDTG-CIMCOABOSA-N
MW601.60 g/mol
LogP3.68
Rot. Bonds9

About (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide

(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 11635741) has the molecular formula C31H31F4N3O5 and a molecular weight of 601.60 g/mol. Its IUPAC name is (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID11635741
Molecular FormulaC31H31F4N3O5
Molecular Weight601.60 g/mol
Exact Mass601.22
IUPAC Name(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](F)C[C@@H]1C(=O)NCc1ccccc1C(F)(F)F
InChIInChI=1S/C31H31F4N3O5/c1-18-22(11-7-13-26(18)39)28(41)37-24(14-19-8-3-2-4-9-19)27(40)30(43)38-17-21(32)15-25(38)29(42)36-16-20-10-5-6-12-23(20)31(33,34)35/h2-13,21,24-25,27,39-40H,14-17H2,1H3,(H,36,42)(H,37,41)/t21-,24-,25+,27-/m0/s1
InChIKeyXYYLYZMAVAQDTG-CIMCOABOSA-N
XLogP3.68
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.60
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 11627140
(2S,4R)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682082
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
(2S,4R)-N-[(3-ethoxycyclohexyl)methyl]-4-fluoro-1-[(3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 142194726
(2S,4S)-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682184
N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
CID 10416775
N-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-1-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 21042970
(2S,4R)-N-[2-(dimethylamino)ethyl]-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]pyrrolidine-2-carboxamide
CID 58682194
(2S,4R)-4-hydroxy-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-pentylpyrrolidine-2-carboxamide
CID 58805326
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
(4R)-N-fluoro-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 87800979

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 11635741) is (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1C[C@@H](F)C[C@@H]1C(=O)NCc1ccccc1C(F)(F)F.
What is the InChIKey of (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is XYYLYZMAVAQDTG-CIMCOABOSA-N. The full InChI is InChI=1S/C31H31F4N3O5/c1-18-22(11-7-13-26(18)39)28(41)37-24(14-19-8-3-2-4-9-19)27(40)30(43)38-17-21(32)15-25(38)29(42)36-16-20-10-5-6-12-23(20)31(33,34)35/h2-13,21,24-25,27,39-40H,14-17H2,1H3,(H,36,42)(H,37,41)/t21-,24-,25+,27-/m0/s1.
What are the key properties of (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 601.60 g/mol, XLogP of 3.68, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-fluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-N-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11635741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).