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

C33H34N4O5 — CID 127031070

IUPAC(3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C33H34N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-/m0/s1
InChIKeyMYYPGCLXUFVQGN-FIVJMQNTSA-N
MW566.66 g/mol
LogP2.32
Rot. Bonds13

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

(3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide (PubChem CID 127031070) has the molecular formula C33H34N4O5 and a molecular weight of 566.66 g/mol. Its IUPAC name is (3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide.

Molecular Properties

Compound Name(3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide
PubChem CID127031070
Molecular FormulaC33H34N4O5
Molecular Weight566.66 g/mol
Exact Mass566.25
IUPAC Name(3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide
SMILESO=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C33H34N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-/m0/s1
InChIKeyMYYPGCLXUFVQGN-FIVJMQNTSA-N
XLogP2.32
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.66
LogP ≤ 52.32
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-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide?
The IUPAC name of (3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide (CID 127031070) is (3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide.
What is the SMILES notation for (3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide?
The canonical SMILES for (3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide is O=C(/C=C/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide?
The InChIKey is MYYPGCLXUFVQGN-FIVJMQNTSA-N. The full InChI is InChI=1S/C33H34N4O5/c38-29(17-16-23-10-4-1-5-11-23)36-28(20-24-12-6-2-7-13-24)32(41)37-27(21-26-18-19-34-31(26)40)30(39)33(42)35-22-25-14-8-3-9-15-25/h1-17,26-28H,18-22H2,(H,34,40)(H,35,42)(H,36,38)(H,37,41)/b17-16+/t26-,27-,28-/m0/s1.
What are the key properties of (3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide?
(3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide has a molecular weight of 566.66 g/mol, XLogP of 2.32, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]-3-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]butanamide is sourced from PubChem (CID 127031070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).