2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate

C39H42N4O6 — CID 90955935

IUPAC2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate
SMILESCC(=O)OC=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ncccc3-5)CCCC2)cc1
InChIInChI=1S/C39H42N4O6/c1-24(44)49-21-17-25-11-14-28(15-12-25)41-38(48)39(18-5-6-19-39)42-37(47)27-13-16-29-31(22-27)43-23-32(45)36(46)34-30(10-7-20-40-34)35(43)33(29)26-8-3-2-4-9-26/h7,10-17,20-22,26,32,36,45-46H,2-6,8-9,18-19,23H2,1H3,(H,41,48)(H,42,47)/t32-,36-/m1/s1
InChIKeyLSHAXJCJMDUVBE-BNHMMOKISA-N
MW662.79 g/mol
LogP6.37
Rot. Bonds7

About 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate

2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate (PubChem CID 90955935) has the molecular formula C39H42N4O6 and a molecular weight of 662.79 g/mol. Its IUPAC name is 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate.

Molecular Properties

Compound Name2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate
PubChem CID90955935
Molecular FormulaC39H42N4O6
Molecular Weight662.79 g/mol
Exact Mass662.31
IUPAC Name2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate
SMILESCC(=O)OC=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ncccc3-5)CCCC2)cc1
InChIInChI=1S/C39H42N4O6/c1-24(44)49-21-17-25-11-14-28(15-12-25)41-38(48)39(18-5-6-19-39)42-37(47)27-13-16-29-31(22-27)43-23-32(45)36(46)34-30(10-7-20-40-34)35(43)33(29)26-8-3-2-4-9-26/h7,10-17,20-22,26,32,36,45-46H,2-6,8-9,18-19,23H2,1H3,(H,41,48)(H,42,47)/t32-,36-/m1/s1
InChIKeyLSHAXJCJMDUVBE-BNHMMOKISA-N
XLogP6.37
TPSA142.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 56.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate 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

(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
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
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
(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-[[1-[(3-cyclopentyl-1-methyl-2-quinolin-6-ylindole-6-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71462831
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
(E)-3-[4-[[1-[(3-cyclopentyl-1-methyl-2-thiophen-3-ylindole-6-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71453942
13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152463
(E)-3-[4-[[1-[[3-cyclopentyl-2-(6-methoxy-2-pyridinyl)-1-methylindole-6-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 71462829
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
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460
(E)-3-[4-[[1-[[3-cyclopentyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-2-pyridin-2-ylindole-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 10462019

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate?
The IUPAC name of 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate (CID 90955935) is 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate.
What is the SMILES notation for 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate?
The canonical SMILES for 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate is CC(=O)OC=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)C[C@@H](O)[C@@H](O)c3ncccc3-5)CCCC2)cc1.
What is the InChIKey of 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate?
The InChIKey is LSHAXJCJMDUVBE-BNHMMOKISA-N. The full InChI is InChI=1S/C39H42N4O6/c1-24(44)49-21-17-25-11-14-28(15-12-25)41-38(48)39(18-5-6-19-39)42-37(47)27-13-16-29-31(22-27)43-23-32(45)36(46)34-30(10-7-20-40-34)35(43)33(29)26-8-3-2-4-9-26/h7,10-17,20-22,26,32,36,45-46H,2-6,8-9,18-19,23H2,1H3,(H,41,48)(H,42,47)/t32-,36-/m1/s1.
What are the key properties of 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate?
2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate has a molecular weight of 662.79 g/mol, XLogP of 6.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[[(8S,9R)-18-cyclohexyl-8,9-dihydroxy-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]ethenyl acetate is sourced from PubChem (CID 90955935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).