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

C31H36ClN7O4 — CID 134144291

IUPAC1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
SMILESC[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C31H36ClN7O4/c1-21(36-31(43)39-17-13-23(14-18-39)29(41)38-27-20-33-15-16-34-27)28(40)37-26(12-11-22-7-3-2-4-8-22)30(42)35-19-24-9-5-6-10-25(24)32/h2-10,15-16,20-21,23,26H,11-14,17-19H2,1H3,(H,35,42)(H,36,43)(H,37,40)(H,34,38,41)/t21-,26-/m0/s1
InChIKeyZZRKJUKTBPXAAN-LVXARBLLSA-N
MW606.13 g/mol
LogP3.31
Rot. Bonds11

About 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-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]-1-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide (PubChem CID 134144291) has the molecular formula C31H36ClN7O4 and a molecular weight of 606.13 g/mol. Its IUPAC name is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-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]-1-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
PubChem CID134144291
Molecular FormulaC31H36ClN7O4
Molecular Weight606.13 g/mol
Exact Mass605.25
IUPAC Name1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide
SMILESC[C@H](NC(=O)N1CCC(C(=O)Nc2cnccn2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C31H36ClN7O4/c1-21(36-31(43)39-17-13-23(14-18-39)29(41)38-27-20-33-15-16-34-27)28(40)37-26(12-11-22-7-3-2-4-8-22)30(42)35-19-24-9-5-6-10-25(24)32/h2-10,15-16,20-21,23,26H,11-14,17-19H2,1H3,(H,35,42)(H,36,43)(H,37,40)(H,34,38,41)/t21-,26-/m0/s1
InChIKeyZZRKJUKTBPXAAN-LVXARBLLSA-N
XLogP3.31
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.13
LogP ≤ 53.31
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]-1-oxopropan-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]-1-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide (CID 134144291) is 1-N-[(2S)-1-[[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxo-4-phenylbutan-2-yl]amino]-1-oxopropan-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]-1-oxopropan-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]-1-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide is 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]-1-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide?
The InChIKey is ZZRKJUKTBPXAAN-LVXARBLLSA-N. The full InChI is InChI=1S/C31H36ClN7O4/c1-21(36-31(43)39-17-13-23(14-18-39)29(41)38-27-20-33-15-16-34-27)28(40)37-26(12-11-22-7-3-2-4-8-22)30(42)35-19-24-9-5-6-10-25(24)32/h2-10,15-16,20-21,23,26H,11-14,17-19H2,1H3,(H,35,42)(H,36,43)(H,37,40)(H,34,38,41)/t21-,26-/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-oxopropan-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]-1-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide has a molecular weight of 606.13 g/mol, XLogP of 3.31, 11 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-oxopropan-2-yl]-4-N-pyrazin-2-ylpiperidine-1,4-dicarboxamide is sourced from PubChem (CID 134144291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).