(2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid

C27H35FN4O4 — CID 78322810

IUPAC(2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESC[C@@H](C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C27H35FN4O4/c1-19(25(34)35)17-23(24(33)30-27(2,3)18-20-9-11-21(28)12-10-20)29-26(36)32-15-13-31(14-16-32)22-7-5-4-6-8-22/h4-12,19,23H,13-18H2,1-3H3,(H,29,36)(H,30,33)(H,34,35)/t19-,23-/m0/s1
InChIKeyWDTYQDQQGHSOOT-CVDCTZTESA-N
MW498.60 g/mol
LogP3.27
Rot. Bonds9

About (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid

(2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid (PubChem CID 78322810) has the molecular formula C27H35FN4O4 and a molecular weight of 498.60 g/mol. Its IUPAC name is (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
PubChem CID78322810
Molecular FormulaC27H35FN4O4
Molecular Weight498.60 g/mol
Exact Mass498.26
IUPAC Name(2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid
SMILESC[C@@H](C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C27H35FN4O4/c1-19(25(34)35)17-23(24(33)30-27(2,3)18-20-9-11-21(28)12-10-20)29-26(36)32-15-13-31(14-16-32)22-7-5-4-6-8-22/h4-12,19,23H,13-18H2,1-3H3,(H,29,36)(H,30,33)(H,34,35)/t19-,23-/m0/s1
InChIKeyWDTYQDQQGHSOOT-CVDCTZTESA-N
XLogP3.27
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid with MolForge

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Related Compounds

(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
methyl (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperidine-1-carbonyl)amino]pentanoate
CID 78323777
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
2-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 110347997
methyl 4-methyl-2-[(4-phenylpiperazine-1-carbonyl)amino]pentanoate
CID 3938457
2-benzyl-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-5-oxo-4-[(4-phenylbenzoyl)amino]pentanoic acid
CID 123592350
N-[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 96564267
N-[(2S)-1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52899407
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 8688217
(2R)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]-3-phenylpropanoic acid
CID 119367437
3-[4-(4-fluorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-propan-2-ylpropanamide
CID 108957222
N-[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-4-phenylpiperazine-1-carboxamide
CID 52902639

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The IUPAC name of (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) is (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid is C[C@@H](C[C@H](NC(=O)N1CCN(c2ccccc2)CC1)C(=O)NC(C)(C)Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
The InChIKey is WDTYQDQQGHSOOT-CVDCTZTESA-N. The full InChI is InChI=1S/C27H35FN4O4/c1-19(25(34)35)17-23(24(33)30-27(2,3)18-20-9-11-21(28)12-10-20)29-26(36)32-15-13-31(14-16-32)22-7-5-4-6-8-22/h4-12,19,23H,13-18H2,1-3H3,(H,29,36)(H,30,33)(H,34,35)/t19-,23-/m0/s1.
What are the key properties of (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid?
(2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid has a molecular weight of 498.60 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-[[1-(4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-methyl-5-oxo-4-[(4-phenylpiperazine-1-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 78322810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).