(2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide

C28H37N3O2 — CID 72548833

IUPAC(2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide
SMILESC[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN1CCCCC1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H37N3O2/c1-23(22-25-14-7-3-8-15-25)29-28(33)26(16-11-21-31-19-9-4-10-20-31)30-27(32)18-17-24-12-5-2-6-13-24/h2-3,5-8,12-15,17-18,23,26H,4,9-11,16,19-22H2,1H3,(H,29,33)(H,30,32)/b18-17+/t23-,26+/m1/s1
InChIKeyIUCHGXSYSMFYEV-HNBICEFVSA-N
MW447.62 g/mol
LogP4.20
Rot. Bonds11

About (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide

(2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide (PubChem CID 72548833) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide
PubChem CID72548833
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name(2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide
SMILESC[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN1CCCCC1)NC(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H37N3O2/c1-23(22-25-14-7-3-8-15-25)29-28(33)26(16-11-21-31-19-9-4-10-20-31)30-27(32)18-17-24-12-5-2-6-13-24/h2-3,5-8,12-15,17-18,23,26H,4,9-11,16,19-22H2,1H3,(H,29,33)(H,30,32)/b18-17+/t23-,26+/m1/s1
InChIKeyIUCHGXSYSMFYEV-HNBICEFVSA-N
XLogP4.20
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.20
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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Related Compounds

N-[(2S)-1-oxo-1-[[(2R)-1-phenylpropan-2-yl]amino]-5-piperidin-1-ylpentan-2-yl]-1-benzofuran-2-carboxamide
CID 72548585
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(E)-3-(4-aminophenyl)-N-(1-phenylpropan-2-yl)prop-2-enamide
CID 115344062
(E)-3-(4-chlorophenyl)-N-[(2S)-1-phenylpropan-2-yl]prop-2-enamide
CID 882618
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 137349985
N-(3-morpholin-4-ylpropyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51162206
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
(E)-3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8544564
2-amino-3-phenyl-N-(1-piperidin-1-ylpropan-2-yl)propanamide
CID 43695355
2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid
CID 11667656
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9041528

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide?
The IUPAC name of (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide (CID 72548833) is (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide?
The canonical SMILES for (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide is C[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN1CCCCC1)NC(=O)/C=C/c1ccccc1.
What is the InChIKey of (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide?
The InChIKey is IUCHGXSYSMFYEV-HNBICEFVSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-23(22-25-14-7-3-8-15-25)29-28(33)26(16-11-21-31-19-9-4-10-20-31)30-27(32)18-17-24-12-5-2-6-13-24/h2-3,5-8,12-15,17-18,23,26H,4,9-11,16,19-22H2,1H3,(H,29,33)(H,30,32)/b18-17+/t23-,26+/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide?
(2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide has a molecular weight of 447.62 g/mol, XLogP of 4.20, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-phenylpropan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]-5-piperidin-1-ylpentanamide is sourced from PubChem (CID 72548833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).