methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate

C26H39N3O7 — CID 123588353

IUPACmethyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)N(O)CCCCN(CCCCCC(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O7/c1-26(2,3)36-25(33)28(19-11-12-20-29(34)23(31)16-17-24(32)35-4)18-10-6-9-15-22(30)27-21-13-7-5-8-14-21/h5,7-8,13-14,16-17,34H,6,9-12,15,18-20H2,1-4H3,(H,27,30)
InChIKeyOFQFQGYTWNNWIE-UHFFFAOYSA-N
MW505.61 g/mol
LogP4.15
Rot. Bonds14

About methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate

methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate (PubChem CID 123588353) has the molecular formula C26H39N3O7 and a molecular weight of 505.61 g/mol. Its IUPAC name is methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate
PubChem CID123588353
Molecular FormulaC26H39N3O7
Molecular Weight505.61 g/mol
Exact Mass505.28
IUPAC Namemethyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)N(O)CCCCN(CCCCCC(=O)Nc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H39N3O7/c1-26(2,3)36-25(33)28(19-11-12-20-29(34)23(31)16-17-24(32)35-4)18-10-6-9-15-22(30)27-21-13-7-5-8-14-21/h5,7-8,13-14,16-17,34H,6,9-12,15,18-20H2,1-4H3,(H,27,30)
InChIKeyOFQFQGYTWNNWIE-UHFFFAOYSA-N
XLogP4.15
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate with MolForge

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Related Compounds

N'-methoxy-N'-methyl-N-phenyloctanediamide
CID 71376590
tert-butyl N-(5-benzamidohexyl)-N-[3-(4-hydroxyanilino)-3-oxopropyl]carbamate
CID 69089021
7,7-dimethyl-N-phenyloctanamide
CID 68837139
methyl 8-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]anilino]-8-oxooctanoate
CID 166583715
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
methyl (E)-3-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]phenyl]prop-2-enoate
CID 118362904
tert-butyl N-[6-(2-aminoanilino)-6-oxohexyl]-N-(naphthalen-2-ylmethyl)carbamate
CID 58982171
11-[(3-methoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]undecanoic acid
CID 10500427
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
tert-butyl N-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl]-N-[12-[3-[3-(2-hydroxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]dodecyl]carbamate
CID 73347887

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate (CID 123588353) is methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)N(O)CCCCN(CCCCCC(=O)Nc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate?
The InChIKey is OFQFQGYTWNNWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O7/c1-26(2,3)36-25(33)28(19-11-12-20-29(34)23(31)16-17-24(32)35-4)18-10-6-9-15-22(30)27-21-13-7-5-8-14-21/h5,7-8,13-14,16-17,34H,6,9-12,15,18-20H2,1-4H3,(H,27,30).
What are the key properties of methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate?
methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate has a molecular weight of 505.61 g/mol, XLogP of 4.15, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate is sourced from PubChem (CID 123588353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).