1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide

C40H43ClFN5O4 — CID 134141164

IUPAC1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C40H43ClFN5O4/c41-34-14-8-7-13-31(34)27-43-38(49)35(21-15-28-9-3-1-4-10-28)45-39(50)36(22-16-29-11-5-2-6-12-29)46-40(51)47-25-23-30(24-26-47)37(48)44-33-19-17-32(42)18-20-33/h1-14,17-20,30,35-36H,15-16,21-27H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)/t35-,36-/m0/s1
InChIKeyVRWJAKRTPKGNCL-ZPGRZCPFSA-N
MW712.27 g/mol
LogP6.27
Rot. Bonds14

About 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide

1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide (PubChem CID 134141164) has the molecular formula C40H43ClFN5O4 and a molecular weight of 712.27 g/mol. Its IUPAC name is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide
PubChem CID134141164
Molecular FormulaC40H43ClFN5O4
Molecular Weight712.27 g/mol
Exact Mass711.30
IUPAC Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C40H43ClFN5O4/c41-34-14-8-7-13-31(34)27-43-38(49)35(21-15-28-9-3-1-4-10-28)45-39(50)36(22-16-29-11-5-2-6-12-29)46-40(51)47-25-23-30(24-26-47)37(48)44-33-19-17-32(42)18-20-33/h1-14,17-20,30,35-36H,15-16,21-27H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)/t35-,36-/m0/s1
InChIKeyVRWJAKRTPKGNCL-ZPGRZCPFSA-N
XLogP6.27
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.27
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]-N'-(2,2-dimethylpropyl)-2-[[2-(4-fluorophenyl)acetyl]amino]butanediamide
CID 90665964
1-N-[(2S)-1-[[(2S)-5-(tert-butylamino)-1-[(2-chlorophenyl)methylamino]-1,5-dioxopentan-2-yl]amino]-4-(2,2-dimethylpropylamino)-1,4-dioxobutan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
CID 162649314
1-[3-(2-chlorophenyl)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 34081968
1-[(2-chlorophenyl)methyl]-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 45014267
1-N-phenyl-4-N-(2-phenylethyl)piperidine-1,4-dicarboxamide
CID 3222789
1-(2-aminopropanoyl)-N-[1-(4-fluoroanilino)-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide
CID 4964862
1-N-[(2-chlorophenyl)methyl]-4-N-(4-fluorophenyl)benzene-1,4-dicarboxamide
CID 109047321
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
(3R)-3-N-benzyl-1-N-(4-fluorophenyl)piperidine-1,3-dicarboxamide
CID 51686692
N-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45019225
4-N-(3,4-dichlorophenyl)-1-N-phenylpiperidine-1,4-dicarboxamide
CID 26577149
N-(4-fluorophenyl)-1-(2-phenoxyacetyl)piperidine-4-carboxamide
CID 55631357

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide (CID 134141164) is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide.
What is the SMILES notation for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide is O=C(Nc1ccc(F)cc1)C1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)CC1.
What is the InChIKey of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide?
The InChIKey is VRWJAKRTPKGNCL-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H43ClFN5O4/c41-34-14-8-7-13-31(34)27-43-38(49)35(21-15-28-9-3-1-4-10-28)45-39(50)36(22-16-29-11-5-2-6-12-29)46-40(51)47-25-23-30(24-26-47)37(48)44-33-19-17-32(42)18-20-33/h1-14,17-20,30,35-36H,15-16,21-27H2,(H,43,49)(H,44,48)(H,45,50)(H,46,51)/t35-,36-/m0/s1.
What are the key properties of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide?
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide has a molecular weight of 712.27 g/mol, XLogP of 6.27, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(4-fluorophenyl)piperidine-1,4-dicarboxamide is sourced from PubChem (CID 134141164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).