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

C41H45N3O6 — CID 143186733

IUPACmethyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C41H45N3O6/c1-50-35(46)21-16-26-14-18-29(19-15-26)42-40(49)41(22-8-9-23-41)43-39(48)28-17-20-32-33(24-28)44-25-34(45)38(47)31-13-7-6-12-30(31)37(44)36(32)27-10-4-2-3-5-11-27/h6-7,12-21,24,27,34,38,45,47H,2-5,8-11,22-23,25H2,1H3,(H,42,49)(H,43,48)/b21-16+/t34-,38+/m1/s1
InChIKeyBNDYBOPWLRYIDL-QLIGXGHASA-N
MW675.83 g/mol
LogP7.02
Rot. Bonds7

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

methyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (PubChem CID 143186733) has the molecular formula C41H45N3O6 and a molecular weight of 675.83 g/mol. Its IUPAC name is methyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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 (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
PubChem CID143186733
Molecular FormulaC41H45N3O6
Molecular Weight675.83 g/mol
Exact Mass675.33
IUPAC Namemethyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C41H45N3O6/c1-50-35(46)21-16-26-14-18-29(19-15-26)42-40(49)41(22-8-9-23-41)43-39(48)28-17-20-32-33(24-28)44-25-34(45)38(47)31-13-7-6-12-30(31)37(44)36(32)27-10-4-2-3-5-11-27/h6-7,12-21,24,27,34,38,45,47H,2-5,8-11,22-23,25H2,1H3,(H,42,49)(H,43,48)/b21-16+/t34-,38+/m1/s1
InChIKeyBNDYBOPWLRYIDL-QLIGXGHASA-N
XLogP7.02
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.83
LogP ≤ 57.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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 (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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 (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate (CID 143186733) is methyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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 (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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 (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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=C/c1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ccccc3-5)CCCC2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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 BNDYBOPWLRYIDL-QLIGXGHASA-N. The full InChI is InChI=1S/C41H45N3O6/c1-50-35(46)21-16-26-14-18-29(19-15-26)42-40(49)41(22-8-9-23-41)43-39(48)28-17-20-32-33(24-28)44-25-34(45)38(47)31-13-7-6-12-30(31)37(44)36(32)27-10-4-2-3-5-11-27/h6-7,12-21,24,27,34,38,45,47H,2-5,8-11,22-23,25H2,1H3,(H,42,49)(H,43,48)/b21-16+/t34-,38+/m1/s1.
What are the key properties of methyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-5,6-dihydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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 675.83 g/mol, XLogP of 7.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[1-[[(5S,6R)-13-cycloheptyl-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 143186733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).