(E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid

C40H43N3O5 — CID 123413597

IUPAC(E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Cc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C40H43N3O5/c1-42-21-22-43-34-24-29(39(47)41-40(19-6-20-40)35(44)23-27-11-9-26(10-12-27)13-18-36(45)46)14-16-31(34)37(28-7-4-3-5-8-28)38(43)32-17-15-30(48-2)25-33(32)42/h9-18,24-25,28H,3-8,19-23H2,1-2H3,(H,41,47)(H,45,46)/b18-13+
InChIKeySQTJFWFGPSFIAM-QGOAFFKASA-N
MW645.80 g/mol
LogP7.38
Rot. Bonds9

About (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid

(E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid (PubChem CID 123413597) has the molecular formula C40H43N3O5 and a molecular weight of 645.80 g/mol. Its IUPAC name is (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid
PubChem CID123413597
Molecular FormulaC40H43N3O5
Molecular Weight645.80 g/mol
Exact Mass645.32
IUPAC Name(E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid
SMILESCOc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Cc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C40H43N3O5/c1-42-21-22-43-34-24-29(39(47)41-40(19-6-20-40)35(44)23-27-11-9-26(10-12-27)13-18-36(45)46)14-16-31(34)37(28-7-4-3-5-8-28)38(43)32-17-15-30(48-2)25-33(32)42/h9-18,24-25,28H,3-8,19-23H2,1-2H3,(H,41,47)(H,45,46)/b18-13+
InChIKeySQTJFWFGPSFIAM-QGOAFFKASA-N
XLogP7.38
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

13-cyclohexyl-N-[1-[2-(4-ethenylphenyl)acetyl]cyclobutyl]-3-ethyl-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxamide
CID 123386490
4-[2-[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]benzenesulfonic acid
CID 123695688
3-[3-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66795415
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
(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
(E)-3-[4-[[(3S)-3-[[3-cyclopentyl-2-(5-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]-1-methylpyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoic acid
CID 71461111
2-[[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]methylidene]butanoic acid
CID 66795491
(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-[[1-[(17-cyclohexyl-5,8-dimethyl-15-thia-8,11-diazatetracyclo[9.6.0.02,7.012,16]heptadeca-1(17),2(7),3,5,12(16),13-hexaene-14-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 11570959
2-[4-[[1-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 23152502
13-[(1R,2S)-2-fluorocyclohexyl]-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 68935628
(E)-3-[4-[[1-[[3-cyclohexyl-2-(furan-3-yl)-1-methylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71589582

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid (CID 123413597) is (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid is COc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2ccc(C(=O)NC3(C(=O)Cc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21.
What is the InChIKey of (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid?
The InChIKey is SQTJFWFGPSFIAM-QGOAFFKASA-N. The full InChI is InChI=1S/C40H43N3O5/c1-42-21-22-43-34-24-29(39(47)41-40(19-6-20-40)35(44)23-27-11-9-26(10-12-27)13-18-36(45)46)14-16-31(34)37(28-7-4-3-5-8-28)38(43)32-17-15-30(48-2)25-33(32)42/h9-18,24-25,28H,3-8,19-23H2,1-2H3,(H,41,47)(H,45,46)/b18-13+.
What are the key properties of (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid has a molecular weight of 645.80 g/mol, XLogP of 7.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[1-[(13-cyclohexyl-3-methoxy-5-methyl-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carbonyl)amino]cyclobutyl]-2-oxoethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 123413597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).