1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide

C37H41ClN6O4S — CID 132528970

IUPAC1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-4-N-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
SMILESO=C(Nc1nccs1)C1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C37H41ClN6O4S/c38-30-14-8-7-13-29(30)25-40-34(46)31(17-15-26-9-3-1-4-10-26)41-35(47)32(18-16-27-11-5-2-6-12-27)42-37(48)44-22-19-28(20-23-44)33(45)43-36-39-21-24-49-36/h1-14,21,24,28,31-32H,15-20,22-23,25H2,(H,40,46)(H,41,47)(H,42,48)(H,39,43,45)/t31-,32-/m0/s1
InChIKeySEHUVQPJLFVJLY-ACHIHNKUSA-N
MW701.29 g/mol
LogP5.59
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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide (PubChem CID 132528970) has the molecular formula C37H41ClN6O4S and a molecular weight of 701.29 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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
PubChem CID132528970
Molecular FormulaC37H41ClN6O4S
Molecular Weight701.29 g/mol
Exact Mass700.26
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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
SMILESO=C(Nc1nccs1)C1CCN(C(=O)N[C@@H](CCc2ccccc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc2ccccc2Cl)CC1
InChIInChI=1S/C37H41ClN6O4S/c38-30-14-8-7-13-29(30)25-40-34(46)31(17-15-26-9-3-1-4-10-26)41-35(47)32(18-16-27-11-5-2-6-12-27)42-37(48)44-22-19-28(20-23-44)33(45)43-36-39-21-24-49-36/h1-14,21,24,28,31-32H,15-20,22-23,25H2,(H,40,46)(H,41,47)(H,42,48)(H,39,43,45)/t31-,32-/m0/s1
InChIKeySEHUVQPJLFVJLY-ACHIHNKUSA-N
XLogP5.59
TPSA132.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.29
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide with MolForge

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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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide (CID 132528970) 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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide is O=C(Nc1nccs1)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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide?
The InChIKey is SEHUVQPJLFVJLY-ACHIHNKUSA-N. The full InChI is InChI=1S/C37H41ClN6O4S/c38-30-14-8-7-13-29(30)25-40-34(46)31(17-15-26-9-3-1-4-10-26)41-35(47)32(18-16-27-11-5-2-6-12-27)42-37(48)44-22-19-28(20-23-44)33(45)43-36-39-21-24-49-36/h1-14,21,24,28,31-32H,15-20,22-23,25H2,(H,40,46)(H,41,47)(H,42,48)(H,39,43,45)/t31-,32-/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-(1,3-thiazol-2-yl)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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide has a molecular weight of 701.29 g/mol, XLogP of 5.59, 14 rotatable bonds, 4 hydrogen bond donors, and 6 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-(1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide is sourced from PubChem (CID 132528970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).