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

C32H38N4O5 — CID 154732801

IUPAC(3S)-N-benzyl-3-[[(2S)-3-cyclopentyl-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](CC1CCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C32H38N4O5/c37-28(16-15-22-9-3-1-4-10-22)35-27(19-23-11-7-8-12-23)31(40)36-26(20-25-17-18-33-30(25)39)29(38)32(41)34-21-24-13-5-2-6-14-24/h1-6,9-10,13-16,23,25-27H,7-8,11-12,17-21H2,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/b16-15+/t25-,26-,27-/m0/s1
InChIKeyWKUXHSLNRCEEER-XBVLGBTFSA-N
MW558.68 g/mol
LogP2.66
Rot. Bonds13

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

(3S)-N-benzyl-3-[[(2S)-3-cyclopentyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (PubChem CID 154732801) has the molecular formula C32H38N4O5 and a molecular weight of 558.68 g/mol. Its IUPAC name is (3S)-N-benzyl-3-[[(2S)-3-cyclopentyl-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-cyclopentyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide
PubChem CID154732801
Molecular FormulaC32H38N4O5
Molecular Weight558.68 g/mol
Exact Mass558.28
IUPAC Name(3S)-N-benzyl-3-[[(2S)-3-cyclopentyl-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](CC1CCCC1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NCc1ccccc1
InChIInChI=1S/C32H38N4O5/c37-28(16-15-22-9-3-1-4-10-22)35-27(19-23-11-7-8-12-23)31(40)36-26(20-25-17-18-33-30(25)39)29(38)32(41)34-21-24-13-5-2-6-14-24/h1-6,9-10,13-16,23,25-27H,7-8,11-12,17-21H2,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/b16-15+/t25-,26-,27-/m0/s1
InChIKeyWKUXHSLNRCEEER-XBVLGBTFSA-N
XLogP2.66
TPSA133.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 52.66
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-cyclopentyl-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-cyclopentyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide (CID 154732801) is (3S)-N-benzyl-3-[[(2S)-3-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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](CC1CCCC1)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-cyclopentyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
The InChIKey is WKUXHSLNRCEEER-XBVLGBTFSA-N. The full InChI is InChI=1S/C32H38N4O5/c37-28(16-15-22-9-3-1-4-10-22)35-27(19-23-11-7-8-12-23)31(40)36-26(20-25-17-18-33-30(25)39)29(38)32(41)34-21-24-13-5-2-6-14-24/h1-6,9-10,13-16,23,25-27H,7-8,11-12,17-21H2,(H,33,39)(H,34,41)(H,35,37)(H,36,40)/b16-15+/t25-,26-,27-/m0/s1.
What are the key properties of (3S)-N-benzyl-3-[[(2S)-3-cyclopentyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide?
(3S)-N-benzyl-3-[[(2S)-3-cyclopentyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide has a molecular weight of 558.68 g/mol, XLogP of 2.66, 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-cyclopentyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butanamide is sourced from PubChem (CID 154732801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).