(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

C37H40N4O4S — CID 11570959

IUPAC(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
SMILESCc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2sc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C37H40N4O4S/c1-23-9-15-27-28(21-23)40(2)19-20-41-29-22-30(46-34(29)32(33(27)41)25-7-4-3-5-8-25)35(44)39-37(17-6-18-37)36(45)38-26-13-10-24(11-14-26)12-16-31(42)43/h9-16,21-22,25H,3-8,17-20H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b16-12+
InChIKeyMNXHSONLXYVLPD-FOWTUZBSSA-N
MW636.82 g/mol
LogP7.56
Rot. Bonds7

About (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

(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 (PubChem CID 11570959) has the molecular formula C37H40N4O4S and a molecular weight of 636.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11570959
Molecular FormulaC37H40N4O4S
Molecular Weight636.82 g/mol
Exact Mass636.28
IUPAC Name(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
SMILESCc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2sc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
InChIInChI=1S/C37H40N4O4S/c1-23-9-15-27-28(21-23)40(2)19-20-41-29-22-30(46-34(29)32(33(27)41)25-7-4-3-5-8-25)35(44)39-37(17-6-18-37)36(45)38-26-13-10-24(11-14-26)12-16-31(42)43/h9-16,21-22,25H,3-8,17-20H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b16-12+
InChIKeyMNXHSONLXYVLPD-FOWTUZBSSA-N
XLogP7.56
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)N(C)CCn1c-2c(C2CCCCC2)c2sc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21.
What is the InChIKey of (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?
The InChIKey is MNXHSONLXYVLPD-FOWTUZBSSA-N. The full InChI is InChI=1S/C37H40N4O4S/c1-23-9-15-27-28(21-23)40(2)19-20-41-29-22-30(46-34(29)32(33(27)41)25-7-4-3-5-8-25)35(44)39-37(17-6-18-37)36(45)38-26-13-10-24(11-14-26)12-16-31(42)43/h9-16,21-22,25H,3-8,17-20H2,1-2H3,(H,38,45)(H,39,44)(H,42,43)/b16-12+.
What are the key properties of (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?
(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 has a molecular weight of 636.82 g/mol, XLogP of 7.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11570959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).