(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid

C28H35F2N3O4 — CID 90340945

IUPAC(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid
SMILESCC(C[C@H](NC(=O)C1CCN(c2ccc(F)cc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H35F2N3O4/c1-18(27(36)37)16-24(26(35)32-28(2,3)17-19-4-6-21(29)7-5-19)31-25(34)20-12-14-33(15-13-20)23-10-8-22(30)9-11-23/h4-11,18,20,24H,12-17H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t18?,24-/m0/s1
InChIKeyHBMKVIYRVADOAS-LUTIACGYSA-N
MW515.60 g/mol
LogP3.91
Rot. Bonds10

About (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid

(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid (PubChem CID 90340945) has the molecular formula C28H35F2N3O4 and a molecular weight of 515.60 g/mol. Its IUPAC name is (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid
PubChem CID90340945
Molecular FormulaC28H35F2N3O4
Molecular Weight515.60 g/mol
Exact Mass515.26
IUPAC Name(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid
SMILESCC(C[C@H](NC(=O)C1CCN(c2ccc(F)cc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C28H35F2N3O4/c1-18(27(36)37)16-24(26(35)32-28(2,3)17-19-4-6-21(29)7-5-19)31-25(34)20-12-14-33(15-13-20)23-10-8-22(30)9-11-23/h4-11,18,20,24H,12-17H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t18?,24-/m0/s1
InChIKeyHBMKVIYRVADOAS-LUTIACGYSA-N
XLogP3.91
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
CID 78322810
(2R)-2-[[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 97271919
N-(2,4-dimethylpentan-3-yl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 42562266
1-(2,5-difluorophenyl)sulfonyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]piperidine-4-carboxamide
CID 55665895
1-[(4-fluorophenyl)methyl]-N-pentan-3-ylpiperidine-4-carboxamide
CID 53286131
(2R)-2-[[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363163
(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
CID 119367437
(2R)-2-amino-N-[1-(4-fluorophenyl)piperidin-4-yl]-3-methyl-3-methylsulfanylbutanamide
CID 162628209
2-methyl-3-[methyl-(1-phenylpiperidin-4-yl)amino]propanoic acid
CID 106821073
N-butan-2-yl-1-pyridin-4-ylpiperidine-4-carboxamide
CID 46384683
N-(2-methyl-1-phenylpropan-2-yl)-1-methylsulfonylpiperidine-4-carboxamide
CID 56922786
N-[(2R)-butan-2-yl]-1-[(4-fluorophenyl)methylsulfonyl]piperidine-4-carboxamide
CID 92802421

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid (CID 90340945) is (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid is CC(C[C@H](NC(=O)C1CCN(c2ccc(F)cc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid?
The InChIKey is HBMKVIYRVADOAS-LUTIACGYSA-N. The full InChI is InChI=1S/C28H35F2N3O4/c1-18(27(36)37)16-24(26(35)32-28(2,3)17-19-4-6-21(29)7-5-19)31-25(34)20-12-14-33(15-13-20)23-10-8-22(30)9-11-23/h4-11,18,20,24H,12-17H2,1-3H3,(H,31,34)(H,32,35)(H,36,37)/t18?,24-/m0/s1.
What are the key properties of (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid?
(4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid has a molecular weight of 515.60 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-4-[[1-(4-fluorophenyl)piperidine-4-carbonyl]amino]-2-methyl-5-oxopentanoic acid is sourced from PubChem (CID 90340945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).