(1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide

C21H26N4O3 — CID 155919172

IUPAC(1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide
SMILESCCn1cnc(CNC(=O)[C@H]2C[C@H](NC(=O)/C=C/c3ccccc3)[C@@H](O)C2)c1
InChIInChI=1S/C21H26N4O3/c1-2-25-13-17(23-14-25)12-22-21(28)16-10-18(19(26)11-16)24-20(27)9-8-15-6-4-3-5-7-15/h3-9,13-14,16,18-19,26H,2,10-12H2,1H3,(H,22,28)(H,24,27)/b9-8+/t16-,18-,19-/m0/s1
InChIKeyZUQIMOQDEGBOTC-JMPVAQNPSA-N
MW382.46 g/mol
LogP1.49
Rot. Bonds7

About (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide

(1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide (PubChem CID 155919172) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide
PubChem CID155919172
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide
SMILESCCn1cnc(CNC(=O)[C@H]2C[C@H](NC(=O)/C=C/c3ccccc3)[C@@H](O)C2)c1
InChIInChI=1S/C21H26N4O3/c1-2-25-13-17(23-14-25)12-22-21(28)16-10-18(19(26)11-16)24-20(27)9-8-15-6-4-3-5-7-15/h3-9,13-14,16,18-19,26H,2,10-12H2,1H3,(H,22,28)(H,24,27)/b9-8+/t16-,18-,19-/m0/s1
InChIKeyZUQIMOQDEGBOTC-JMPVAQNPSA-N
XLogP1.49
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The IUPAC name of (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide (CID 155919172) is (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide is CCn1cnc(CNC(=O)[C@H]2C[C@H](NC(=O)/C=C/c3ccccc3)[C@@H](O)C2)c1.
What is the InChIKey of (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
The InChIKey is ZUQIMOQDEGBOTC-JMPVAQNPSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-25-13-17(23-14-25)12-22-21(28)16-10-18(19(26)11-16)24-20(27)9-8-15-6-4-3-5-7-15/h3-9,13-14,16,18-19,26H,2,10-12H2,1H3,(H,22,28)(H,24,27)/b9-8+/t16-,18-,19-/m0/s1.
What are the key properties of (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide?
(1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 382.46 g/mol, XLogP of 1.49, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S)-N-[(1-ethylimidazol-4-yl)methyl]-3-hydroxy-4-[[(E)-3-phenylprop-2-enoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 155919172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).