(2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide

C24H27N3O3 — CID 25112289

IUPAC(2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide
SMILESCN(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC1=O
InChIInChI=1S/C24H27N3O3/c1-27(22(28)15-14-18-9-4-2-5-10-18)21(17-19-11-6-3-7-12-19)24(30)26-20-13-8-16-25-23(20)29/h2-7,9-12,14-15,20-21H,8,13,16-17H2,1H3,(H,25,29)(H,26,30)/b15-14+/t20-,21-/m0/s1
InChIKeyPGGNLWOQVOWXFH-WDMDMOOOSA-N
MW405.50 g/mol
LogP2.16
Rot. Bonds7

About (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide

(2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide (PubChem CID 25112289) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide
PubChem CID25112289
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide
SMILESCN(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC1=O
InChIInChI=1S/C24H27N3O3/c1-27(22(28)15-14-18-9-4-2-5-10-18)21(17-19-11-6-3-7-12-19)24(30)26-20-13-8-16-25-23(20)29/h2-7,9-12,14-15,20-21H,8,13,16-17H2,1H3,(H,25,29)(H,26,30)/b15-14+/t20-,21-/m0/s1
InChIKeyPGGNLWOQVOWXFH-WDMDMOOOSA-N
XLogP2.16
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide (CID 25112289) is (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide is CN(C(=O)/C=C/c1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC1=O.
What is the InChIKey of (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide?
The InChIKey is PGGNLWOQVOWXFH-WDMDMOOOSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-27(22(28)15-14-18-9-4-2-5-10-18)21(17-19-11-6-3-7-12-19)24(30)26-20-13-8-16-25-23(20)29/h2-7,9-12,14-15,20-21H,8,13,16-17H2,1H3,(H,25,29)(H,26,30)/b15-14+/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide?
(2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide has a molecular weight of 405.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(E)-3-phenylprop-2-enoyl]amino]-N-[(3S)-2-oxopiperidin-3-yl]-3-phenylpropanamide is sourced from PubChem (CID 25112289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).