(3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

C31H36N4O5 — CID 155551329

IUPAC(3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](CC1CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C31H36N4O5/c36-27(15-14-21-8-3-1-4-9-21)34-26(18-22-12-7-13-22)30(39)35-25(19-24-16-17-32-29(24)38)28(37)31(40)33-20-23-10-5-2-6-11-23/h1-6,8-11,14-15,22,24-26H,7,12-13,16-20H2,(H,32,38)(H,33,40)(H,34,36)(H,35,39)/b15-14+/t24-,25-,26-/m0/s1
InChIKeyLQKAIOZBOFRPLI-LCSMTBIFSA-N
MW544.65 g/mol
LogP2.27
Rot. Bonds13

About (3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide

(3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 155551329) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
PubChem CID155551329
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name(3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](CC1CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C31H36N4O5/c36-27(15-14-21-8-3-1-4-9-21)34-26(18-22-12-7-13-22)30(39)35-25(19-24-16-17-32-29(24)38)28(37)31(40)33-20-23-10-5-2-6-11-23/h1-6,8-11,14-15,22,24-26H,7,12-13,16-20H2,(H,32,38)(H,33,40)(H,34,36)(H,35,39)/b15-14+/t24-,25-,26-/m0/s1
InChIKeyLQKAIOZBOFRPLI-LCSMTBIFSA-N
XLogP2.27
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 52.27
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-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The IUPAC name of (3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 155551329) is (3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide.
What is the SMILES notation for (3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The canonical SMILES for (3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is O=C(/C=C/c1ccccc1)N[C@@H](CC1CCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The InChIKey is LQKAIOZBOFRPLI-LCSMTBIFSA-N. The full InChI is InChI=1S/C31H36N4O5/c36-27(15-14-21-8-3-1-4-9-21)34-26(18-22-12-7-13-22)30(39)35-25(19-24-16-17-32-29(24)38)28(37)31(40)33-20-23-10-5-2-6-11-23/h1-6,8-11,14-15,22,24-26H,7,12-13,16-20H2,(H,32,38)(H,33,40)(H,34,36)(H,35,39)/b15-14+/t24-,25-,26-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
(3S)-N-benzyl-3-[[(2S)-3-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 544.65 g/mol, XLogP of 2.27, 13 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-cyclobutyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 155551329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).