3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane

C36H44F4N4O3S — CID 171077195

IUPAC3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane
SMILESC/N=C1\N=C(/N)C(C)(c2cccc(CCC(=O)O)c2)CCC(F)(F)CCSCCc2c(C)c(N)cc(F)c2Oc2ccc(F)c1c2.CC
InChIInChI=1S/C34H38F4N4O3S.C2H6/c1-20-24-11-15-46-16-14-34(37,38)13-12-33(2,22-6-4-5-21(17-22)7-10-29(43)44)32(40)42-31(41-3)25-18-23(8-9-26(25)35)45-30(24)27(36)19-28(20)39;1-2/h4-6,8-9,17-19H,7,10-16,39H2,1-3H3,(H,43,44)(H2,40,41,42);1-2H3
InChIKeyAFYSHJKGTBQDBD-UHFFFAOYSA-N
MW688.83 g/mol
LogP8.48
Rot. Bonds4

About 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane

3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane (PubChem CID 171077195) has the molecular formula C36H44F4N4O3S and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane.

Molecular Properties

Compound Name3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane
PubChem CID171077195
Molecular FormulaC36H44F4N4O3S
Molecular Weight688.83 g/mol
Exact Mass688.31
IUPAC Name3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane
SMILESC/N=C1\N=C(/N)C(C)(c2cccc(CCC(=O)O)c2)CCC(F)(F)CCSCCc2c(C)c(N)cc(F)c2Oc2ccc(F)c1c2.CC
InChIInChI=1S/C34H38F4N4O3S.C2H6/c1-20-24-11-15-46-16-14-34(37,38)13-12-33(2,22-6-4-5-21(17-22)7-10-29(43)44)32(40)42-31(41-3)25-18-23(8-9-26(25)35)45-30(24)27(36)19-28(20)39;1-2/h4-6,8-9,17-19H,7,10-16,39H2,1-3H3,(H,43,44)(H2,40,41,42);1-2H3
InChIKeyAFYSHJKGTBQDBD-UHFFFAOYSA-N
XLogP8.48
TPSA123.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane 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

3-[3-[(20R)-21-amino-4,5,25-trifluoro-9,16,16,20-tetramethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl]phenyl]propanal
CID 174271764
2-[3-(20-amino-4,24-difluoro-16,16,19-trimethyl-22-methylimino-2,18-dioxa-14-thia-7,21-diazatetracyclo[21.3.1.03,11.06,10]heptacosa-1(27),3,5,8,10,20,23,25-octaen-19-yl)phenyl]acetic acid
CID 171076512
4,25-difluoro-16,16,20-trimethyl-23-methylimino-20-[3-(2-methylpropyl)phenyl]-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-21-amine
CID 174269121
3-[3-(22,28-difluoro-3,6,10,10-tetramethyl-9,24-dioxa-12-thia-3,4,19,30-tetrazapentacyclo[23.3.1.12,5.015,23.016,20]triaconta-1(28),2(30),4,15,17,20,22,25(29),26-nonaen-6-yl)phenyl]propanoic acid
CID 174267868
3-[3-(23-amino-4,25-difluoro-16,16,20-trimethyl-21-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,22,24,26-octaen-20-yl)phenyl]propanal;methanol
CID 177318786
3-[3-(21-amino-23-ethylimino-4,25-difluoro-16,16-dimethyl-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)phenyl]propanoic acid
CID 174267815
5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2,3-dihydro-1H-indene-2-carboxylic acid
CID 174268890
5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid
CID 174268886
3-[3-(23,29-difluoro-6-methyl-25-oxa-3,12,20,31,32-pentazahexacyclo[24.3.1.12,5.110,13.016,24.017,21]dotriaconta-1(29),2,4,10,12,16,18,21,23,26(30),27-undecaen-6-yl)phenyl]propanoic acid
CID 171079400
3-[3-(24,30-difluoro-6-methyl-12,15-dioxo-26-oxa-3,13,21,32-tetrazapentacyclo[25.3.1.12,5.017,25.018,22]dotriaconta-1(30),2,4,17,19,22,24,27(31),28-nonaen-6-yl)phenyl]propanoic acid
CID 171078616
3-[3-(24,30-difluoro-6,9,9-trimethyl-10,26-dioxa-3,13,14,15,21,33-hexazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852593
3-[3-(24,30-difluoro-6-methyl-26-oxa-3,14,15,21,33-pentazahexacyclo[25.3.1.12,5.112,15.017,25.018,22]tritriaconta-1(30),2,4,12(32),13,17,19,22,24,27(31),28-undecaen-6-yl)phenyl]propanoic acid
CID 176852481

Frequently Asked Questions

What is the IUPAC name of 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane?
The IUPAC name of 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane (CID 171077195) is 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane.
What is the SMILES notation for 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane?
The canonical SMILES for 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane is C/N=C1\N=C(/N)C(C)(c2cccc(CCC(=O)O)c2)CCC(F)(F)CCSCCc2c(C)c(N)cc(F)c2Oc2ccc(F)c1c2.CC.
What is the InChIKey of 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane?
The InChIKey is AFYSHJKGTBQDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38F4N4O3S.C2H6/c1-20-24-11-15-46-16-14-34(37,38)13-12-33(2,22-6-4-5-21(17-22)7-10-29(43)44)32(40)42-31(41-3)25-18-23(8-9-26(25)35)45-30(24)27(36)19-28(20)39;1-2/h4-6,8-9,17-19H,7,10-16,39H2,1-3H3,(H,43,44)(H2,40,41,42);1-2H3.
What are the key properties of 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane?
3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane has a molecular weight of 688.83 g/mol, XLogP of 8.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(6,18-diamino-4,14,14,22-tetrafluoro-7,17-dimethyl-20-methylimino-2-oxa-11-thia-19-azatricyclo[19.3.1.03,8]pentacosa-1(25),3,5,7,18,21,23-heptaen-17-yl)phenyl]propanoic acid;ethane is sourced from PubChem (CID 171077195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).