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

C47H56ClN5O9 — CID 170116086

IUPACmethyl (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
SMILESCOC(=O)/C=C/c1ccc(/C(OC)=C2/C3CC4CC(C3)C2C4)c(Cl)c1OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C47H56ClN5O9/c1-27(2)41(53-47(58)62-26-28-9-6-5-7-10-28)45(56)52-37(11-8-20-50-46(49)57)44(55)51-34-16-12-29(13-17-34)25-61-42-31(15-19-38(54)59-3)14-18-35(40(42)48)43(60-4)39-33-22-30-21-32(24-33)36(39)23-30/h5-7,9-10,12-19,27,30,32-33,36-37,41H,8,11,20-26H2,1-4H3,(H,51,55)(H,52,56)(H,53,58)(H3,49,50,57)/b19-15+,43-39+
InChIKeyJNTFJDUIVSPWKS-MNVIZIPDSA-N
MW870.44 g/mol
LogP7.35
Rot. Bonds19

About 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

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 (PubChem CID 170116086) has the molecular formula C47H56ClN5O9 and a molecular weight of 870.44 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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]phenyl]prop-2-enoate
PubChem CID170116086
Molecular FormulaC47H56ClN5O9
Molecular Weight870.44 g/mol
Exact Mass869.38
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C/c1ccc(/C(OC)=C2/C3CC4CC(C3)C2C4)c(Cl)c1OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)OCc2ccccc2)C(C)C)cc1
InChIInChI=1S/C47H56ClN5O9/c1-27(2)41(53-47(58)62-26-28-9-6-5-7-10-28)45(56)52-37(11-8-20-50-46(49)57)44(55)51-34-16-12-29(13-17-34)25-61-42-31(15-19-38(54)59-3)14-18-35(40(42)48)43(60-4)39-33-22-30-21-32(24-33)36(39)23-30/h5-7,9-10,12-19,27,30,32-33,36-37,41H,8,11,20-26H2,1-4H3,(H,51,55)(H,52,56)(H,53,58)(H3,49,50,57)/b19-15+,43-39+
InChIKeyJNTFJDUIVSPWKS-MNVIZIPDSA-N
XLogP7.35
TPSA196.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.44
LogP ≤ 57.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]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-(2-methoxyspiro[oxetane-3,2'-tetracyclo[3.3.1.03,9.07,9]nonane]-2-yl)phenyl]prop-2-enoate
CID 170115742
methyl N-[1-[[5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 142737013
[4-(propanoyloxymethyl)phenyl] (2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoate
CID 89161773
[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 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
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl N-[2-(methylamino)ethyl]carbamate
CID 126701216
[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-2-(heptanoylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-pentylcarbamate
CID 163774821
benzyl N-[9-(carbamoylamino)-6-[[4-(hydroxymethyl)phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 158750770
benzyl N-[1-[[5-[[amino(hydroxy)methyl]amino]-1-[4-(iodomethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 170116014
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl aziridine-1-carboxylate
CID 155453182
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl [(3Z)-penta-1,3-dien-2-yl] carbonate
CID 169013557

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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]phenyl]prop-2-enoate (CID 170116086) is 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.
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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C(OC)=C2/C3CC4CC(C3)C2C4)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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]phenyl]prop-2-enoate?
The InChIKey is JNTFJDUIVSPWKS-MNVIZIPDSA-N. The full InChI is InChI=1S/C47H56ClN5O9/c1-27(2)41(53-47(58)62-26-28-9-6-5-7-10-28)45(56)52-37(11-8-20-50-46(49)57)44(55)51-34-16-12-29(13-17-34)25-61-42-31(15-19-38(54)59-3)14-18-35(40(42)48)43(60-4)39-33-22-30-21-32(24-33)36(39)23-30/h5-7,9-10,12-19,27,30,32-33,36-37,41H,8,11,20-26H2,1-4H3,(H,51,55)(H,52,56)(H,53,58)(H3,49,50,57)/b19-15+,43-39+.
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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]phenyl]prop-2-enoate has a molecular weight of 870.44 g/mol, XLogP of 7.35, 19 rotatable bonds, 5 hydrogen bond donors, and 9 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-[(E)-methoxy(2-tricyclo[3.3.1.03,7]nonanylidene)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 170116086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).