(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C25H27N3O4 — CID 44578264

IUPAC(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H27N3O4/c29-17-21(16-20-13-14-26-24(20)31)27-25(32)22(15-19-9-5-2-6-10-19)28-23(30)12-11-18-7-3-1-4-8-18/h1-12,17,20-22H,13-16H2,(H,26,31)(H,27,32)(H,28,30)/b12-11+/t20-,21-,22-/m0/s1
InChIKeyGLPMVVAUDLVTNQ-QENTWVPSSA-N
MW433.51 g/mol
LogP1.64
Rot. Bonds10

About (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 44578264) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID44578264
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C25H27N3O4/c29-17-21(16-20-13-14-26-24(20)31)27-25(32)22(15-19-9-5-2-6-10-19)28-23(30)12-11-18-7-3-1-4-8-18/h1-12,17,20-22H,13-16H2,(H,26,31)(H,27,32)(H,28,30)/b12-11+/t20-,21-,22-/m0/s1
InChIKeyGLPMVVAUDLVTNQ-QENTWVPSSA-N
XLogP1.64
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.64
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)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 44578264) is (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is GLPMVVAUDLVTNQ-QENTWVPSSA-N. The full InChI is InChI=1S/C25H27N3O4/c29-17-21(16-20-13-14-26-24(20)31)27-25(32)22(15-19-9-5-2-6-10-19)28-23(30)12-11-18-7-3-1-4-8-18/h1-12,17,20-22H,13-16H2,(H,26,31)(H,27,32)(H,28,30)/b12-11+/t20-,21-,22-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
(2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 433.51 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 44578264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).