1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide

C34H42ClN7O4 — CID 134155758

IUPAC1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C34H42ClN7O4/c1-23(2)20-29(40-34(46)42-18-14-25(15-19-42)31(43)41-30-22-36-16-17-37-30)33(45)39-28(13-12-24-8-4-3-5-9-24)32(44)38-21-26-10-6-7-11-27(26)35/h3-11,16-17,22-23,25,28-29H,12-15,18-21H2,1-2H3,(H,38,44)(H,39,45)(H,40,46)(H,37,41,43)/t28-,29-/m0/s1
InChIKeyMUBKXRPHCQTMOD-VMPREFPWSA-N
MW648.21 g/mol
LogP4.34
Rot. Bonds13

About 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide

1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide (PubChem CID 134155758) has the molecular formula C34H42ClN7O4 and a molecular weight of 648.21 g/mol. Its IUPAC name is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
PubChem CID134155758
Molecular FormulaC34H42ClN7O4
Molecular Weight648.21 g/mol
Exact Mass647.30
IUPAC Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
SMILESCC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C34H42ClN7O4/c1-23(2)20-29(40-34(46)42-18-14-25(15-19-42)31(43)41-30-22-36-16-17-37-30)33(45)39-28(13-12-24-8-4-3-5-9-24)32(44)38-21-26-10-6-7-11-27(26)35/h3-11,16-17,22-23,25,28-29H,12-15,18-21H2,1-2H3,(H,38,44)(H,39,45)(H,40,46)(H,37,41,43)/t28-,29-/m0/s1
InChIKeyMUBKXRPHCQTMOD-VMPREFPWSA-N
XLogP4.34
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.21
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?
The IUPAC name of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide (CID 134155758) is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-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]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?
The canonical SMILES for 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide is CC(C)C[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl.
What is the InChIKey of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?
The InChIKey is MUBKXRPHCQTMOD-VMPREFPWSA-N. The full InChI is InChI=1S/C34H42ClN7O4/c1-23(2)20-29(40-34(46)42-18-14-25(15-19-42)31(43)41-30-22-36-16-17-37-30)33(45)39-28(13-12-24-8-4-3-5-9-24)32(44)38-21-26-10-6-7-11-27(26)35/h3-11,16-17,22-23,25,28-29H,12-15,18-21H2,1-2H3,(H,38,44)(H,39,45)(H,40,46)(H,37,41,43)/t28-,29-/m0/s1.
What are the key properties of 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?
1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide has a molecular weight of 648.21 g/mol, XLogP of 4.34, 13 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]-4-methyl-1-oxopentan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 134155758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).