3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid

C36H41N5O4 — CID 58677134

IUPAC3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1
InChIInChI=1S/C36H41N5O4/c42-30(43)16-11-24-9-13-27(14-10-24)38-35(45)36(17-4-5-18-36)39-34(44)26-12-15-28-29(23-26)41-21-6-20-40-22-19-37-33(40)32(41)31(28)25-7-2-1-3-8-25/h9-10,12-15,19,22-23,25H,1-8,11,16-18,20-21H2,(H,38,45)(H,39,44)(H,42,43)
InChIKeyUHRNINAJEPVJHL-UHFFFAOYSA-N
MW607.76 g/mol
LogP6.65
Rot. Bonds8

About 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid

3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid (PubChem CID 58677134) has the molecular formula C36H41N5O4 and a molecular weight of 607.76 g/mol. Its IUPAC name is 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid
PubChem CID58677134
Molecular FormulaC36H41N5O4
Molecular Weight607.76 g/mol
Exact Mass607.32
IUPAC Name3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1
InChIInChI=1S/C36H41N5O4/c42-30(43)16-11-24-9-13-27(14-10-24)38-35(45)36(17-4-5-18-36)39-34(44)26-12-15-28-29(23-26)41-21-6-20-40-22-19-37-33(40)32(41)31(28)25-7-2-1-3-8-25/h9-10,12-15,19,22-23,25H,1-8,11,16-18,20-21H2,(H,38,45)(H,39,44)(H,42,43)
InChIKeyUHRNINAJEPVJHL-UHFFFAOYSA-N
XLogP6.65
TPSA118.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid with MolForge

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Related Compounds

17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylic acid
CID 58765233
methyl 17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carboxylate
CID 58765189
(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
2-[4-[[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]acetic acid
CID 23152460
13-cyclohexyl-N-[1-[[4-(3-hydroxypropyl)phenyl]carbamoyl]cyclobutyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152463
4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
CID 123694583
(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
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
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-[[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
3-cyclohexyl-1-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-2-phenyl-N-[1-(phenylcarbamoyl)cyclopentyl]indole-6-carboxamide
CID 173082910
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid (CID 58677134) is 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCCC5)c5n(c4c3)CCCn3ccnc3-5)CCCC2)cc1.
What is the InChIKey of 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid?
The InChIKey is UHRNINAJEPVJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O4/c42-30(43)16-11-24-9-13-27(14-10-24)38-35(45)36(17-4-5-18-36)39-34(44)26-12-15-28-29(23-26)41-21-6-20-40-22-19-37-33(40)32(41)31(28)25-7-2-1-3-8-25/h9-10,12-15,19,22-23,25H,1-8,11,16-18,20-21H2,(H,38,45)(H,39,44)(H,42,43).
What are the key properties of 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid?
3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid has a molecular weight of 607.76 g/mol, XLogP of 6.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[(17-cyclohexyl-3,6,10-triazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaene-13-carbonyl)amino]cyclopentanecarbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 58677134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).