methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

C35H41F2N5O6 — CID 166455030

IUPACmethyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cc2c(F)c(F)ccc2[nH]1)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CC(C)CC2C3)c1=O
InChIInChI=1S/C35H41F2N5O6/c1-19-13-21-15-20(2)32(22(14-19)16-21)41-29(43)18-42-12-6-8-27(35(42)47)40-33(45)26(7-4-5-9-30(44)48-3)39-34(46)28-17-23-25(38-28)11-10-24(36)31(23)37/h5-6,8-12,17,19-22,26,32,38H,4,7,13-16,18H2,1-3H3,(H,39,46)(H,40,45)(H,41,43)/b9-5+/t19?,20?,21?,22?,26-,32?/m0/s1
InChIKeyYDSVMSRFXOTIGO-SRORYUGRSA-N
MW665.74 g/mol
LogP4.43
Rot. Bonds11

About methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate

methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (PubChem CID 166455030) has the molecular formula C35H41F2N5O6 and a molecular weight of 665.74 g/mol. Its IUPAC name is methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
PubChem CID166455030
Molecular FormulaC35H41F2N5O6
Molecular Weight665.74 g/mol
Exact Mass665.30
IUPAC Namemethyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cc2c(F)c(F)ccc2[nH]1)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CC(C)CC2C3)c1=O
InChIInChI=1S/C35H41F2N5O6/c1-19-13-21-15-20(2)32(22(14-19)16-21)41-29(43)18-42-12-6-8-27(35(42)47)40-33(45)26(7-4-5-9-30(44)48-3)39-34(46)28-17-23-25(38-28)11-10-24(36)31(23)37/h5-6,8-12,17,19-22,26,32,38H,4,7,13-16,18H2,1-3H3,(H,39,46)(H,40,45)(H,41,43)/b9-5+/t19?,20?,21?,22?,26-,32?/m0/s1
InChIKeyYDSVMSRFXOTIGO-SRORYUGRSA-N
XLogP4.43
TPSA151.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.74
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate with MolForge

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Related Compounds

methyl (E,6S)-6-[[2-(butylamino)acetyl]amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 168932447
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide;molecular hydrogen
CID 166455340
(2S)-N-[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-2-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-N'-ethyl-5-oxohexanediamide
CID 166455341
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[4-(methylamino)butanoylamino]-7-oxohept-2-enoate
CID 166455194
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(4-methylthiadiazole-5-carbonyl)amino]-7-oxohept-2-enoate
CID 167290322
methyl (E,6S)-7-[[1-[2-(2-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(2-methylpyrazole-3-carbonyl)amino]-7-oxohept-2-enoate
CID 166454982
methyl (E,6S)-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[[4-methyl-2-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]-7-oxohept-2-enoate
CID 166455117
methyl (E,6S)-6-[[(Z)-3-amino-2-aminosulfanylbut-2-enoyl]amino]-7-[[1-[2-[(3-methyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate
CID 166454870
methyl (E,6S)-7-[[1-[3-(2-adamantylamino)-3-oxopropyl]-2-oxo-3-pyridinyl]amino]-6-[(5-methoxy-1,3-oxazole-2-carbonyl)amino]-7-oxohept-2-enoate
CID 166455199
methyl (E,6S)-7-[[1-[2-[[(2S)-7-bromo-2-tricyclo[3.3.1.03,7]nonanyl]amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
CID 170188083
methyl (E,6S)-7-[[1-[2-[(7-acetamido-2-tricyclo[3.3.1.03,7]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-(1-benzofuran-5-carbonylamino)-7-oxohept-2-enoate
CID 167290722
N-methyladamantan-2-amine;methyl (E,6S)-6-(1H-benzimidazole-2-carbonylamino)-7-oxo-7-[[2-oxo-1-(2-oxoethyl)-3-pyridinyl]amino]hept-2-enoate
CID 168932499

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate (CID 166455030) is methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1cc2c(F)c(F)ccc2[nH]1)C(=O)Nc1cccn(CC(=O)NC2C(C)CC3CC(C)CC2C3)c1=O.
What is the InChIKey of methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
The InChIKey is YDSVMSRFXOTIGO-SRORYUGRSA-N. The full InChI is InChI=1S/C35H41F2N5O6/c1-19-13-21-15-20(2)32(22(14-19)16-21)41-29(43)18-42-12-6-8-27(35(42)47)40-33(45)26(7-4-5-9-30(44)48-3)39-34(46)28-17-23-25(38-28)11-10-24(36)31(23)37/h5-6,8-12,17,19-22,26,32,38H,4,7,13-16,18H2,1-3H3,(H,39,46)(H,40,45)(H,41,43)/b9-5+/t19?,20?,21?,22?,26-,32?/m0/s1.
What are the key properties of methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate?
methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate has a molecular weight of 665.74 g/mol, XLogP of 4.43, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-6-[(4,5-difluoro-1H-indole-2-carbonyl)amino]-7-[[1-[2-[(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)amino]-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-7-oxohept-2-enoate is sourced from PubChem (CID 166455030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).