methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate

C34H37ClN2O8 — CID 142478896

IUPACmethyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC5CC3C45C2)c(Cl)c1OCc1ccc(NC(=O)CCCC(N)=O)cc1
InChIInChI=1S/C34H37ClN2O8/c1-41-29(40)13-9-20-8-12-25(34(42-2)33(44-45-34)23-15-21-14-22-16-26(33)32(21,22)17-23)30(35)31(20)43-18-19-6-10-24(11-7-19)37-28(39)5-3-4-27(36)38/h6-13,21-23,26H,3-5,14-18H2,1-2H3,(H2,36,38)(H,37,39)/b13-9+
InChIKeyXSPKCNNVDFYULH-UKTHLTGXSA-N
MW637.13 g/mol
LogP5.27
Rot. Bonds12

About methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate

methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate (PubChem CID 142478896) has the molecular formula C34H37ClN2O8 and a molecular weight of 637.13 g/mol. Its IUPAC name is methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate
PubChem CID142478896
Molecular FormulaC34H37ClN2O8
Molecular Weight637.13 g/mol
Exact Mass636.22
IUPAC Namemethyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC5CC3C45C2)c(Cl)c1OCc1ccc(NC(=O)CCCC(N)=O)cc1
InChIInChI=1S/C34H37ClN2O8/c1-41-29(40)13-9-20-8-12-25(34(42-2)33(44-45-34)23-15-21-14-22-16-26(33)32(21,22)17-23)30(35)31(20)43-18-19-6-10-24(11-7-19)37-28(39)5-3-4-27(36)38/h6-13,21-23,26H,3-5,14-18H2,1-2H3,(H2,36,38)(H,37,39)/b13-9+
InChIKeyXSPKCNNVDFYULH-UKTHLTGXSA-N
XLogP5.27
TPSA135.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.13
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[3-chloro-2-[[4-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxyphenyl]methoxy]-4-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenyl]prop-2-enoate
CID 162454386
(2R)-6-amino-2-[[(2R)-2-[[(2R)-6-amino-2-[[2-[[(2S)-2-amino-3-[1-[6-[[(2S)-1-[[(2S,5S)-6-[[(5S,8R)-1-amino-8-[[(2S)-5-amino-1-[4-[[2-chloro-6-[(E)-2-isocyanoethenyl]-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)phenoxy]methyl]anilino]-1,5-dioxopentan-2-yl]carbamoyl]-10-methyl-6-oxoundecan-5-yl]amino]-1-hydroxy-5-(hydroxymethyl)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]acetyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
CID 159924962
methyl (E)-3-[4-(6-aminohexanoylamino)phenyl]prop-2-enoate;hydrochloride
CID 18690273
[4-[4-(propan-2-ylamino)butanoylamino]phenyl]methyl acetate
CID 144997484
3-(cyclopropylamino)-N-[4-(methoxymethyl)phenyl]propanamide
CID 114253132
[2-(4-methylanilino)-2-oxoethyl] (E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 1193087
(3S,6S)-6-[4-[[3-[2-adamantylidene(methoxy)methyl]-6-[(E)-2-carboxyethenyl]-2-chlorophenoxy]methyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 176977167
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CID 102439489
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CID 86032460
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
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
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CID 119844974

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate (CID 142478896) is methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(OC)OOC23C2CC4CC5CC3C45C2)c(Cl)c1OCc1ccc(NC(=O)CCCC(N)=O)cc1.
What is the InChIKey of methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate?
The InChIKey is XSPKCNNVDFYULH-UKTHLTGXSA-N. The full InChI is InChI=1S/C34H37ClN2O8/c1-41-29(40)13-9-20-8-12-25(34(42-2)33(44-45-34)23-15-21-14-22-16-26(33)32(21,22)17-23)30(35)31(20)43-18-19-6-10-24(11-7-19)37-28(39)5-3-4-27(36)38/h6-13,21-23,26H,3-5,14-18H2,1-2H3,(H2,36,38)(H,37,39)/b13-9+.
What are the key properties of methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate?
methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate has a molecular weight of 637.13 g/mol, XLogP of 5.27, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[4-[(5-amino-5-oxopentanoyl)amino]phenyl]methoxy]-3-chloro-4-(3-methoxyspiro[dioxetane-4,2'-tetracyclo[5.2.1.03,8.05,8]decane]-3-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 142478896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).