tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate

C45H51N5O6 — CID 89337392

IUPACtert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2(/N=N/C(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C(=O)OC(C)(C)C)c3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C45H51N5O6/c1-5-55-38(51)24-19-30-17-21-33(22-18-30)46-42(53)45(25-11-12-26-45)48-47-41(52)32-20-23-34-37(29-32)49-27-28-50(43(54)56-44(2,3)4)36-16-10-9-15-35(36)40(49)39(34)31-13-7-6-8-14-31/h9-10,15-24,29,31H,5-8,11-14,25-28H2,1-4H3,(H,46,53)/b24-19+,48-47+
InChIKeyZQBPWTLNZILUFN-YHWKUMGGSA-N
MW757.93 g/mol
LogP10.23
Rot. Bonds8

About tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate

tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate (PubChem CID 89337392) has the molecular formula C45H51N5O6 and a molecular weight of 757.93 g/mol. Its IUPAC name is tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
PubChem CID89337392
Molecular FormulaC45H51N5O6
Molecular Weight757.93 g/mol
Exact Mass757.38
IUPAC Nametert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)C2(/N=N/C(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C(=O)OC(C)(C)C)c3ccccc3-5)CCCC2)cc1
InChIInChI=1S/C45H51N5O6/c1-5-55-38(51)24-19-30-17-21-33(22-18-30)46-42(53)45(25-11-12-26-45)48-47-41(52)32-20-23-34-37(29-32)49-27-28-50(43(54)56-44(2,3)4)36-16-10-9-15-35(36)40(49)39(34)31-13-7-6-8-14-31/h9-10,15-24,29,31H,5-8,11-14,25-28H2,1-4H3,(H,46,53)/b24-19+,48-47+
InChIKeyZQBPWTLNZILUFN-YHWKUMGGSA-N
XLogP10.23
TPSA131.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.93
LogP ≤ 510.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 13-cyclohexyl-10-[[1-[[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]carbamoyl]cyclopentyl]carbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 73233247
tert-butyl 13-cyclohexyl-10-formyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate
CID 143186496
ethyl (E)-3-[4-[[1-[(13-cyclohexyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
CID 58765295
ethyl 3-[4-[[1-[(19-cyclohexyl-5-methoxy-9-methyl-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaene-15-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
CID 91447376
methyl (E)-3-[4-[[1-[(17-cyclohexyl-5-oxa-10-azatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
CID 11498191
methyl (E)-3-[4-[[1-[(17-cyclohexyl-4-methyl-5-thia-3,10-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2(6),3,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoate
CID 58765291
(E)-3-[4-[[1-[(18-cyclohexyl-6,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaene-14-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11599766
(E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid
CID 23152852
(E)-3-[4-[[1-[(13-cyclohexyl-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 23152756
3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66969179
5-[2-(1-acetylpiperidin-4-yl)ethyl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805557
1-[13-cyclohexyl-5-[2-(1-ethylpiperidin-4-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepin-10-yl]ethanone
CID 143093716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?
The IUPAC name of tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate (CID 89337392) is tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?
The canonical SMILES for tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate is CCOC(=O)/C=C/c1ccc(NC(=O)C2(/N=N/C(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C(=O)OC(C)(C)C)c3ccccc3-5)CCCC2)cc1.
What is the InChIKey of tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?
The InChIKey is ZQBPWTLNZILUFN-YHWKUMGGSA-N. The full InChI is InChI=1S/C45H51N5O6/c1-5-55-38(51)24-19-30-17-21-33(22-18-30)46-42(53)45(25-11-12-26-45)48-47-41(52)32-20-23-34-37(29-32)49-27-28-50(43(54)56-44(2,3)4)36-16-10-9-15-35(36)40(49)39(34)31-13-7-6-8-14-31/h9-10,15-24,29,31H,5-8,11-14,25-28H2,1-4H3,(H,46,53)/b24-19+,48-47+.
What are the key properties of tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate?
tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate has a molecular weight of 757.93 g/mol, XLogP of 10.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 13-cyclohexyl-10-[[1-[[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]carbamoyl]cyclopentyl]iminocarbamoyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 89337392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).