(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid

C28H27ClF2N2O4 — CID 67333219

IUPAC(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C28H27ClF2N2O4/c1-28(2,16-17-3-9-21(29)10-4-17)33-27(37)24(11-12-25(34)35)32-26(36)19-7-5-18(6-8-19)20-13-22(30)15-23(31)14-20/h3-10,13-15,24H,11-12,16H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t24-/m0/s1
InChIKeyXQCBWGZAGGKLJS-DEOSSOPVSA-N
MW528.98 g/mol
LogP5.39
Rot. Bonds10

About (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid

(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid (PubChem CID 67333219) has the molecular formula C28H27ClF2N2O4 and a molecular weight of 528.98 g/mol. Its IUPAC name is (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
PubChem CID67333219
Molecular FormulaC28H27ClF2N2O4
Molecular Weight528.98 g/mol
Exact Mass528.16
IUPAC Name(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
SMILESCC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(F)cc(F)c2)cc1
InChIInChI=1S/C28H27ClF2N2O4/c1-28(2,16-17-3-9-21(29)10-4-17)33-27(37)24(11-12-25(34)35)32-26(36)19-7-5-18(6-8-19)20-13-22(30)15-23(31)14-20/h3-10,13-15,24H,11-12,16H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t24-/m0/s1
InChIKeyXQCBWGZAGGKLJS-DEOSSOPVSA-N
XLogP5.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[[4-(1,3-thiazol-2-yl)benzoyl]amino]pentanoic acid
CID 67333947
(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(6-phenylpyridine-3-carbonyl)amino]pentanoic acid
CID 67334874
2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 123592350
(4R)-4-[[4-(4-ethylphenyl)benzoyl]amino]-5-(hydroxyamino)-5-oxopentanoic acid
CID 59696983
(4S)-5-amino-4-[[4-(3,4-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid
CID 142694079
4-[2-[(4-chlorobenzoyl)amino]propanoylamino]-4-methylpentanoic acid
CID 119357738
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-1-oxopropan-2-yl]-4-pyridin-3-ylbenzamide
CID 126627278
N-[(2S)-1-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-methyl-1,5-dioxopentan-2-yl]-4-(1-methylpyrazol-3-yl)benzamide
CID 126627211
(2S)-2-[(3-fluoro-4-methylbenzoyl)amino]pentanedioic acid
CID 61153615
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(4S)-5-[(3,4-dimethoxyphenyl)methylamino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 67333080

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid (CID 67333219) is (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid is CC(C)(Cc1ccc(Cl)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(-c2cc(F)cc(F)c2)cc1.
What is the InChIKey of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is XQCBWGZAGGKLJS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H27ClF2N2O4/c1-28(2,16-17-3-9-21(29)10-4-17)33-27(37)24(11-12-25(34)35)32-26(36)19-7-5-18(6-8-19)20-13-22(30)15-23(31)14-20/h3-10,13-15,24H,11-12,16H2,1-2H3,(H,32,36)(H,33,37)(H,34,35)/t24-/m0/s1.
What are the key properties of (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 528.98 g/mol, XLogP of 5.39, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[1-(4-chlorophenyl)-2-methylpropan-2-yl]amino]-4-[[4-(3,5-difluorophenyl)benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 67333219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).