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

C32H43N3O7 — CID 118362904

IUPACmethyl (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
SMILESCOC(=O)/C=C/c1ccc(CCCC(=O)Nc2ccc(CCN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H43N3O7/c1-31(2,3)41-29(38)34-35(30(39)42-32(4,5)6)22-21-25-15-18-26(19-16-25)33-27(36)10-8-9-23-11-13-24(14-12-23)17-20-28(37)40-7/h11-20H,8-10,21-22H2,1-7H3,(H,33,36)(H,34,38)/b20-17+
InChIKeyLNCQZACWMXZPQM-LVZFUZTISA-N
MW581.71 g/mol
LogP6.05
Rot. Bonds10

About 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

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 (PubChem CID 118362904) has the molecular formula C32H43N3O7 and a molecular weight of 581.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID118362904
Molecular FormulaC32H43N3O7
Molecular Weight581.71 g/mol
Exact Mass581.31
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C/c1ccc(CCCC(=O)Nc2ccc(CCN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C32H43N3O7/c1-31(2,3)41-29(38)34-35(30(39)42-32(4,5)6)22-21-25-15-18-26(19-16-25)33-27(36)10-8-9-23-11-13-24(14-12-23)17-20-28(37)40-7/h11-20H,8-10,21-22H2,1-7H3,(H,33,36)(H,34,38)/b20-17+
InChIKeyLNCQZACWMXZPQM-LVZFUZTISA-N
XLogP6.05
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate
CID 118355522
methyl (E)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]prop-2-enoate
CID 141484456
methyl 3-[3-(4-phenylbutanoylamino)phenyl]prop-2-enoate
CID 66958346
methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride
CID 18690273
tert-butyl N-[3-(4-decylanilino)-3-oxopropyl]carbamate
CID 162755789
tert-butyl N-[[2-[4-[4-[4-(propanoylamino)phenyl]butanoylamino]phenyl]cyclopropyl]amino]carbamate
CID 155469202
methyl 4-[4-[(6-anilino-6-oxohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-hydroxyamino]-4-oxobut-2-enoate
CID 123588353
tert-butyl N-[3-[4-[[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920713
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
methyl (E)-3-[4-(2-bromoethyl)phenyl]prop-2-enoate
CID 174680836
methyl (E)-3-[4-(4-pentylphenyl)phenyl]prop-2-enoate
CID 21182474
tert-butyl N-[2-[4-[[2-(dimethylamino)acetyl]amino]phenyl]ethyl]carbamate
CID 146853096

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/c1ccc(CCCC(=O)Nc2ccc(CCN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is LNCQZACWMXZPQM-LVZFUZTISA-N. The full InChI is InChI=1S/C32H43N3O7/c1-31(2,3)41-29(38)34-35(30(39)42-32(4,5)6)22-21-25-15-18-26(19-16-25)33-27(36)10-8-9-23-11-13-24(14-12-23)17-20-28(37)40-7/h11-20H,8-10,21-22H2,1-7H3,(H,33,36)(H,34,38)/b20-17+.
What are the key properties of 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?
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 has a molecular weight of 581.71 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118362904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).