methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

C40H43N3O6 — CID 90774047

IUPACmethyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C40H43N3O6/c1-49-34(45)20-15-25-13-17-28(18-14-25)41-39(48)40(21-7-8-22-40)42-38(47)27-16-19-31-32(23-27)43-24-33(44)37(46)30-12-6-5-11-29(30)36(43)35(31)26-9-3-2-4-10-26/h5-6,11-20,23,26,33,37,44,46H,2-4,7-10,21-22,24H2,1H3,(H,41,48)(H,42,47)/t33-,37+/m1/s1
InChIKeyZMSVVPIHPSHHEG-GOJCVTOHSA-N
MW661.80 g/mol
LogP6.63
Rot. Bonds7

About methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate

methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 90774047) has the molecular formula C40H43N3O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID90774047
Molecular FormulaC40H43N3O6
Molecular Weight661.80 g/mol
Exact Mass661.32
IUPAC Namemethyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C40H43N3O6/c1-49-34(45)20-15-25-13-17-28(18-14-25)41-39(48)40(21-7-8-22-40)42-38(47)27-16-19-31-32(23-27)43-24-33(44)37(46)30-12-6-5-11-29(30)36(43)35(31)26-9-3-2-4-10-26/h5-6,11-20,23,26,33,37,44,46H,2-4,7-10,21-22,24H2,1H3,(H,41,48)(H,42,47)/t33-,37+/m1/s1
InChIKeyZMSVVPIHPSHHEG-GOJCVTOHSA-N
XLogP6.63
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (CID 90774047) is methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1.
What is the InChIKey of methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is ZMSVVPIHPSHHEG-GOJCVTOHSA-N. The full InChI is InChI=1S/C40H43N3O6/c1-49-34(45)20-15-25-13-17-28(18-14-25)41-39(48)40(21-7-8-22-40)42-38(47)27-16-19-31-32(23-27)43-24-33(44)37(46)30-12-6-5-11-29(30)36(43)35(31)26-9-3-2-4-10-26/h5-6,11-20,23,26,33,37,44,46H,2-4,7-10,21-22,24H2,1H3,(H,41,48)(H,42,47)/t33-,37+/m1/s1.
What are the key properties of methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 661.80 g/mol, XLogP of 6.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[1-[[(5S,6R)-13-cyclohexyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 90774047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).