(3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide

C34H42N4O5 — CID 156825598

IUPAC(3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC1CNC(=O)C1)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C34H42N4O5/c39-30(19-17-24-10-4-1-5-11-24)37-29(20-25-12-6-2-7-13-25)33(42)38-28(18-16-27-21-31(40)35-23-27)32(41)34(43)36-22-26-14-8-3-9-15-26/h1,3-5,8-11,14-15,17,19,25,27-29H,2,6-7,12-13,16,18,20-23H2,(H,35,40)(H,36,43)(H,37,39)(H,38,42)/b19-17+/t27?,28-,29-/m0/s1
InChIKeyJPIMJGITGUAMBI-UTWXYXOQSA-N
MW586.73 g/mol
LogP3.44
Rot. Bonds14

About (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide

(3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide (PubChem CID 156825598) has the molecular formula C34H42N4O5 and a molecular weight of 586.73 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide
PubChem CID156825598
Molecular FormulaC34H42N4O5
Molecular Weight586.73 g/mol
Exact Mass586.32
IUPAC Name(3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC1CNC(=O)C1)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C34H42N4O5/c39-30(19-17-24-10-4-1-5-11-24)37-29(20-25-12-6-2-7-13-25)33(42)38-28(18-16-27-21-31(40)35-23-27)32(41)34(43)36-22-26-14-8-3-9-15-26/h1,3-5,8-11,14-15,17,19,25,27-29H,2,6-7,12-13,16,18,20-23H2,(H,35,40)(H,36,43)(H,37,39)(H,38,42)/b19-17+/t27?,28-,29-/m0/s1
InChIKeyJPIMJGITGUAMBI-UTWXYXOQSA-N
XLogP3.44
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide?
The IUPAC name of (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide (CID 156825598) is (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide?
The canonical SMILES for (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide is O=C(/C=C/c1ccccc1)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCC1CNC(=O)C1)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide?
The InChIKey is JPIMJGITGUAMBI-UTWXYXOQSA-N. The full InChI is InChI=1S/C34H42N4O5/c39-30(19-17-24-10-4-1-5-11-24)37-29(20-25-12-6-2-7-13-25)33(42)38-28(18-16-27-21-31(40)35-23-27)32(41)34(43)36-22-26-14-8-3-9-15-26/h1,3-5,8-11,14-15,17,19,25,27-29H,2,6-7,12-13,16,18,20-23H2,(H,35,40)(H,36,43)(H,37,39)(H,38,42)/b19-17+/t27?,28-,29-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide?
(3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide has a molecular weight of 586.73 g/mol, XLogP of 3.44, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-3-[[(2S)-3-cyclohexyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-5-(5-oxopyrrolidin-3-yl)pentanamide is sourced from PubChem (CID 156825598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).