(2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide

C23H31N3O4 — CID 134131203

IUPAC(2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C23H31N3O4/c1-16(2)13-20(26-21(28)11-10-17-7-4-3-5-8-17)23(30)25-19(15-27)14-18-9-6-12-24-22(18)29/h3-5,7-8,10-11,15-16,18-20H,6,9,12-14H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)/b11-10+/t18-,19-,20-/m0/s1
InChIKeyPGSZEJLOKWOQSW-VRXHGMAYSA-N
MW413.52 g/mol
LogP1.83
Rot. Bonds10

About (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide

(2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide (PubChem CID 134131203) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
PubChem CID134131203
Molecular FormulaC23H31N3O4
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name(2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide
SMILESCC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O
InChIInChI=1S/C23H31N3O4/c1-16(2)13-20(26-21(28)11-10-17-7-4-3-5-8-17)23(30)25-19(15-27)14-18-9-6-12-24-22(18)29/h3-5,7-8,10-11,15-16,18-20H,6,9,12-14H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)/b11-10+/t18-,19-,20-/m0/s1
InChIKeyPGSZEJLOKWOQSW-VRXHGMAYSA-N
XLogP1.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The IUPAC name of (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide (CID 134131203) is (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide.
What is the SMILES notation for (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The canonical SMILES for (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide is CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCNC1=O.
What is the InChIKey of (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
The InChIKey is PGSZEJLOKWOQSW-VRXHGMAYSA-N. The full InChI is InChI=1S/C23H31N3O4/c1-16(2)13-20(26-21(28)11-10-17-7-4-3-5-8-17)23(30)25-19(15-27)14-18-9-6-12-24-22(18)29/h3-5,7-8,10-11,15-16,18-20H,6,9,12-14H2,1-2H3,(H,24,29)(H,25,30)(H,26,28)/b11-10+/t18-,19-,20-/m0/s1.
What are the key properties of (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide?
(2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide has a molecular weight of 413.52 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide is sourced from PubChem (CID 134131203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).