3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide

C30H43N5O5 — CID 87638180

IUPAC3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide
SMILESCC(C)(CNC(=O)CC(CN(O)C=O)C1CCCC1)Cc1ncc(CNC(Cc2ccccc2)C2=COCO2)[nH]1
InChIInChI=1S/C30H43N5O5/c1-30(2,19-33-29(37)13-24(17-35(38)20-36)23-10-6-7-11-23)14-28-32-16-25(34-28)15-31-26(27-18-39-21-40-27)12-22-8-4-3-5-9-22/h3-5,8-9,16,18,20,23-24,26,31,38H,6-7,10-15,17,19,21H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyFRNCBSBZVIFJPF-UHFFFAOYSA-N
MW553.70 g/mol
LogP3.69
Rot. Bonds16

About 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide

3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide (PubChem CID 87638180) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide
PubChem CID87638180
Molecular FormulaC30H43N5O5
Molecular Weight553.70 g/mol
Exact Mass553.33
IUPAC Name3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide
SMILESCC(C)(CNC(=O)CC(CN(O)C=O)C1CCCC1)Cc1ncc(CNC(Cc2ccccc2)C2=COCO2)[nH]1
InChIInChI=1S/C30H43N5O5/c1-30(2,19-33-29(37)13-24(17-35(38)20-36)23-10-6-7-11-23)14-28-32-16-25(34-28)15-31-26(27-18-39-21-40-27)12-22-8-4-3-5-9-22/h3-5,8-9,16,18,20,23-24,26,31,38H,6-7,10-15,17,19,21H2,1-2H3,(H,32,34)(H,33,37)
InChIKeyFRNCBSBZVIFJPF-UHFFFAOYSA-N
XLogP3.69
TPSA128.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.70
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-N-[3-[5-[(dimethylamino)methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide
CID 87638197
(2R)-2-(cyclopentylmethyl)-N-[2,2-dimethyl-4-oxo-4-[4-[(2-phenylacetyl)amino]piperidin-1-yl]butyl]-3-[formyl(hydroxy)amino]propanamide
CID 87697773
3-(1,3-dioxol-4-yl)-2-methyl-4-phenylbutanal
CID 87453615
(2R)-2-(cyclopentylmethyl)-N-[(1S)-2,2-dimethyl-1-[5-(phenoxymethyl)-1H-imidazol-2-yl]propyl]-3-[formyl(hydroxy)amino]propanamide
CID 21082304
ethyl 3-(1,3-dioxol-4-yl)-4-phenylbutanoate
CID 68692029
N,2-dicyclohexyl-2-[2-[2-(1,3-dioxol-4-yl)-3-phenylpropyl]-6-fluorobenzimidazol-1-yl]acetamide
CID 68503329
3-(cyclohexylcarbamoylamino)-N-[2-(dimethylamino)-3-phenylpropyl]propanamide
CID 24640003
3-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxopropanamide
CID 91530628
N-[(2-benzyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63108604
2-cyclohexyl-3-phenylpropan-1-ol
CID 82936977
5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 70166236
N-[2-[cyclopentyl(methyl)amino]-2-oxoethyl]-2-phenylacetamide
CID 47128707

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide?
The IUPAC name of 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide (CID 87638180) is 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide.
What is the SMILES notation for 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide?
The canonical SMILES for 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide is CC(C)(CNC(=O)CC(CN(O)C=O)C1CCCC1)Cc1ncc(CNC(Cc2ccccc2)C2=COCO2)[nH]1.
What is the InChIKey of 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide?
The InChIKey is FRNCBSBZVIFJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-30(2,19-33-29(37)13-24(17-35(38)20-36)23-10-6-7-11-23)14-28-32-16-25(34-28)15-31-26(27-18-39-21-40-27)12-22-8-4-3-5-9-22/h3-5,8-9,16,18,20,23-24,26,31,38H,6-7,10-15,17,19,21H2,1-2H3,(H,32,34)(H,33,37).
What are the key properties of 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide?
3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide has a molecular weight of 553.70 g/mol, XLogP of 3.69, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-[3-[5-[[[1-(1,3-dioxol-4-yl)-2-phenylethyl]amino]methyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]-4-[formyl(hydroxy)amino]butanamide is sourced from PubChem (CID 87638180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).