(2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

C32H34N4O4 — CID 58768743

IUPAC(2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](C)C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C32H34N4O4/c1-22(33-23(2)37)31(39)34-27-16-12-24(13-17-27)10-11-25-14-18-28(19-15-25)35-32(40)29-9-6-20-36(29)30(38)21-26-7-4-3-5-8-26/h3-5,7-8,10-19,22,29H,6,9,20-21H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/b11-10+/t22-,29-/m0/s1
InChIKeyNLZYRFGYLVPMJO-LKQDDOJCSA-N
MW538.65 g/mol
LogP4.49
Rot. Bonds9

About (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide

(2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (PubChem CID 58768743) has the molecular formula C32H34N4O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
PubChem CID58768743
Molecular FormulaC32H34N4O4
Molecular Weight538.65 g/mol
Exact Mass538.26
IUPAC Name(2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](C)C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1
InChIInChI=1S/C32H34N4O4/c1-22(33-23(2)37)31(39)34-27-16-12-24(13-17-27)10-11-25-14-18-28(19-15-25)35-32(40)29-9-6-20-36(29)30(38)21-26-7-4-3-5-8-26/h3-5,7-8,10-19,22,29H,6,9,20-21H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/b11-10+/t22-,29-/m0/s1
InChIKeyNLZYRFGYLVPMJO-LKQDDOJCSA-N
XLogP4.49
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.65
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide (CID 58768743) is (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is CC(=O)N[C@@H](C)C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1.
What is the InChIKey of (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
The InChIKey is NLZYRFGYLVPMJO-LKQDDOJCSA-N. The full InChI is InChI=1S/C32H34N4O4/c1-22(33-23(2)37)31(39)34-27-16-12-24(13-17-27)10-11-25-14-18-28(19-15-25)35-32(40)29-9-6-20-36(29)30(38)21-26-7-4-3-5-8-26/h3-5,7-8,10-19,22,29H,6,9,20-21H2,1-2H3,(H,33,37)(H,34,39)(H,35,40)/b11-10+/t22-,29-/m0/s1.
What are the key properties of (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide?
(2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide has a molecular weight of 538.65 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(E)-2-[4-[[(2S)-2-acetamidopropanoyl]amino]phenyl]ethenyl]phenyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).