(2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide

C23H26N4O5 — CID 44578387

IUPAC(2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESCc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)no1
InChIInChI=1S/C23H26N4O5/c1-15-11-18(27-32-15)7-8-21(29)26-20(12-16-5-3-2-4-6-16)23(31)25-19(14-28)13-17-9-10-24-22(17)30/h2-8,11,14,17,19-20H,9-10,12-13H2,1H3,(H,24,30)(H,25,31)(H,26,29)/b8-7+/t17-,19-,20-/m0/s1
InChIKeyYUFWMCBTTBQKCZ-OAZFKPDISA-N
MW438.48 g/mol
LogP0.93
Rot. Bonds10

About (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide

(2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (PubChem CID 44578387) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
PubChem CID44578387
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC Name(2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide
SMILESCc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)no1
InChIInChI=1S/C23H26N4O5/c1-15-11-18(27-32-15)7-8-21(29)26-20(12-16-5-3-2-4-6-16)23(31)25-19(14-28)13-17-9-10-24-22(17)30/h2-8,11,14,17,19-20H,9-10,12-13H2,1H3,(H,24,30)(H,25,31)(H,26,29)/b8-7+/t17-,19-,20-/m0/s1
InChIKeyYUFWMCBTTBQKCZ-OAZFKPDISA-N
XLogP0.93
TPSA130.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide (CID 44578387) is (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is Cc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)no1.
What is the InChIKey of (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
The InChIKey is YUFWMCBTTBQKCZ-OAZFKPDISA-N. The full InChI is InChI=1S/C23H26N4O5/c1-15-11-18(27-32-15)7-8-21(29)26-20(12-16-5-3-2-4-6-16)23(31)25-19(14-28)13-17-9-10-24-22(17)30/h2-8,11,14,17,19-20H,9-10,12-13H2,1H3,(H,24,30)(H,25,31)(H,26,29)/b8-7+/t17-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide?
(2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide has a molecular weight of 438.48 g/mol, XLogP of 0.93, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-3-(5-methyl-1,2-oxazol-3-yl)prop-2-enoyl]amino]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 44578387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).