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

C43H50N4O5 — CID 91447376

IUPACethyl 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
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C)Cc3cc(OC)ccc3-5)CCCC2)cc1
InChIInChI=1S/C43H50N4O5/c1-4-52-38(48)21-14-29-12-16-33(17-13-29)44-42(50)43(22-8-9-23-43)45-41(49)31-15-19-36-37(27-31)47-25-24-46(2)28-32-26-34(51-3)18-20-35(32)40(47)39(36)30-10-6-5-7-11-30/h12-21,26-27,30H,4-11,22-25,28H2,1-3H3,(H,44,50)(H,45,49)
InChIKeyFVZJFTPSANQOJC-UHFFFAOYSA-N
MW702.90 g/mol
LogP8.07
Rot. Bonds9

About 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

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 (PubChem CID 91447376) has the molecular formula C43H50N4O5 and a molecular weight of 702.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID91447376
Molecular FormulaC43H50N4O5
Molecular Weight702.90 g/mol
Exact Mass702.38
IUPAC Nameethyl 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
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C)Cc3cc(OC)ccc3-5)CCCC2)cc1
InChIInChI=1S/C43H50N4O5/c1-4-52-38(48)21-14-29-12-16-33(17-13-29)44-42(50)43(22-8-9-23-43)45-41(49)31-15-19-36-37(27-31)47-25-24-46(2)28-32-26-34(51-3)18-20-35(32)40(47)39(36)30-10-6-5-7-11-30/h12-21,26-27,30H,4-11,22-25,28H2,1-3H3,(H,44,50)(H,45,49)
InChIKeyFVZJFTPSANQOJC-UHFFFAOYSA-N
XLogP8.07
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 58.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
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-[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
(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-[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
(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
3-[4-[[1-[(2-carbamoyl-3-cyclopentyl-1-methylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 66969179
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
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71453942

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCN(C)Cc3cc(OC)ccc3-5)CCCC2)cc1.
What is the InChIKey of 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?
The InChIKey is FVZJFTPSANQOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50N4O5/c1-4-52-38(48)21-14-29-12-16-33(17-13-29)44-42(50)43(22-8-9-23-43)45-41(49)31-15-19-36-37(27-31)47-25-24-46(2)28-32-26-34(51-3)18-20-35(32)40(47)39(36)30-10-6-5-7-11-30/h12-21,26-27,30H,4-11,22-25,28H2,1-3H3,(H,44,50)(H,45,49).
What are the key properties of 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?
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 has a molecular weight of 702.90 g/mol, XLogP of 8.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91447376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).