methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate

C48H56ClN5O10 — CID 170115742

IUPACmethyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(OC)OCC23C2CC4CC5CC3C452)c(Cl)c1OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C48H56ClN5O10/c1-27(2)40(54-45(59)63-25-28-9-6-5-7-10-28)43(57)53-35(11-8-20-51-44(50)58)42(56)52-33-16-12-29(13-17-33)24-62-41-30(15-19-38(55)60-3)14-18-34(39(41)49)48(61-4)46(26-64-48)36-22-31-21-32-23-37(46)47(31,32)36/h5-7,9-10,12-19,27,31-32,35-37,40H,8,11,20-26H2,1-4H3,(H,52,56)(H,53,57)(H,54,59)(H3,50,51,58)/b19-15+
InChIKeyQXTFOIXEIGBKLJ-XDJHFCHBSA-N
MW898.45 g/mol
LogP6.42
Rot. Bonds19

About methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate

methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate (PubChem CID 170115742) has the molecular formula C48H56ClN5O10 and a molecular weight of 898.45 g/mol. Its IUPAC name is methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate
PubChem CID170115742
Molecular FormulaC48H56ClN5O10
Molecular Weight898.45 g/mol
Exact Mass897.37
IUPAC Namemethyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(C2(OC)OCC23C2CC4CC5CC3C452)c(Cl)c1OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C48H56ClN5O10/c1-27(2)40(54-45(59)63-25-28-9-6-5-7-10-28)43(57)53-35(11-8-20-51-44(50)58)42(56)52-33-16-12-29(13-17-33)24-62-41-30(15-19-38(55)60-3)14-18-34(39(41)49)48(61-4)46(26-64-48)36-22-31-21-32-23-37(46)47(31,32)36/h5-7,9-10,12-19,27,31-32,35-37,40H,8,11,20-26H2,1-4H3,(H,52,56)(H,53,57)(H,54,59)(H3,50,51,58)/b19-15+
InChIKeyQXTFOIXEIGBKLJ-XDJHFCHBSA-N
XLogP6.42
TPSA205.64 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500898.45
LogP ≤ 56.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]phenyl]prop-2-enoate
CID 170116086
2-methoxyethyl 3-[[6-(carbamoylamino)-1-[4-[[2-chloro-3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-6-[(E)-3-oxobut-1-enyl]phenoxy]methyl]phenyl]-2-oxohexan-3-yl]carbamoyl]-4-methylpentanoate
CID 159927573
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
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-ethylcarbamate
CID 126713811
[4-[[(2R)-2-[[(2R)-2-[2-(2-aminoethoxy)ethoxycarbonylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 155582236
benzyl 1-[2-[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]ethyl-methylamino]-2,2-dimethylcyclopropane-1-carboxylate
CID 139566689
1-O-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl] 2-O-methyl 6-phenylmethoxyindole-1,2-dicarboxylate
CID 138706364
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 118494543
[4-[[(2S)-2-[[2-(tert-butylamino)-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl acetate
CID 126571314
[4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate
CID 89161773
benzyl 6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexanoate
CID 166868770

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate (CID 170115742) is methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(C2(OC)OCC23C2CC4CC5CC3C452)c(Cl)c1OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1.
What is the InChIKey of methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate?
The InChIKey is QXTFOIXEIGBKLJ-XDJHFCHBSA-N. The full InChI is InChI=1S/C48H56ClN5O10/c1-27(2)40(54-45(59)63-25-28-9-6-5-7-10-28)43(57)53-35(11-8-20-51-44(50)58)42(56)52-33-16-12-29(13-17-33)24-62-41-30(15-19-38(55)60-3)14-18-34(39(41)49)48(61-4)46(26-64-48)36-22-31-21-32-23-37(46)47(31,32)36/h5-7,9-10,12-19,27,31-32,35-37,40H,8,11,20-26H2,1-4H3,(H,52,56)(H,53,57)(H,54,59)(H3,50,51,58)/b19-15+.
What are the key properties of methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate?
methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate has a molecular weight of 898.45 g/mol, XLogP of 6.42, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2-[[4-[[5-(carbamoylamino)-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxy]-3-chloro-4-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 170115742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).