2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C35H33N7O4S2 — CID 54395748

IUPAC2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(-c2ccnc(N(C)CC(=O)Nc3nc(CC(=O)O)cs3)n2)c(=O)nc1SC
InChIInChI=1S/C35H33N7O4S2/c1-5-21-7-11-26-23(15-21)9-8-22-14-20(2)6-10-25(22)31(26)27-17-42(35(46)40-32(27)47-4)28-12-13-36-33(38-28)41(3)18-29(43)39-34-37-24(19-48-34)16-30(44)45/h6-15,17,19,31H,5,16,18H2,1-4H3,(H,44,45)(H,37,39,43)
InChIKeyVJUPMQSDKGOKNM-UHFFFAOYSA-N
MW679.83 g/mol
LogP5.44
Rot. Bonds10

About 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 54395748) has the molecular formula C35H33N7O4S2 and a molecular weight of 679.83 g/mol. Its IUPAC name is 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID54395748
Molecular FormulaC35H33N7O4S2
Molecular Weight679.83 g/mol
Exact Mass679.20
IUPAC Name2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(-c2ccnc(N(C)CC(=O)Nc3nc(CC(=O)O)cs3)n2)c(=O)nc1SC
InChIInChI=1S/C35H33N7O4S2/c1-5-21-7-11-26-23(15-21)9-8-22-14-20(2)6-10-25(22)31(26)27-17-42(35(46)40-32(27)47-4)28-12-13-36-33(38-28)41(3)18-29(43)39-34-37-24(19-48-34)16-30(44)45/h6-15,17,19,31H,5,16,18H2,1-4H3,(H,44,45)(H,37,39,43)
InChIKeyVJUPMQSDKGOKNM-UHFFFAOYSA-N
XLogP5.44
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.83
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid 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

2-[2-[[2-[[4-[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2,4-dioxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 18689765
2-[2-[[2-(3,4-dimethylphenyl)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 60708471
ethyl 2-[2-[[2-(3-ethylphenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2062144
2-[2-[(5-ethyl-3-methyl-1-benzofuran-2-carbonyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 102534728
2-[2-[[3-[4-methyl-N-(2-methylpropoxy)anilino]-3-oxopropanoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 87231046
2-[2-[[2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43092953
ethyl 2-[2-[[2-(4-aminophenyl)acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 110451962
2-[2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 102810057
2-[2-[2-(3-methylphenyl)ethylamino]-1,3-thiazol-4-yl]acetic acid
CID 80576799
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
2-[2-[[4-methyl-2-(2-methylpropoxy)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732755
2-[2-[[4-methyl-2-(2-methylpropylsulfanyl)phenyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 59732935

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 54395748) is 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is CCc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(-c2ccnc(N(C)CC(=O)Nc3nc(CC(=O)O)cs3)n2)c(=O)nc1SC.
What is the InChIKey of 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VJUPMQSDKGOKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N7O4S2/c1-5-21-7-11-26-23(15-21)9-8-22-14-20(2)6-10-25(22)31(26)27-17-42(35(46)40-32(27)47-4)28-12-13-36-33(38-28)41(3)18-29(43)39-34-37-24(19-48-34)16-30(44)45/h6-15,17,19,31H,5,16,18H2,1-4H3,(H,44,45)(H,37,39,43).
What are the key properties of 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 679.83 g/mol, XLogP of 5.44, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[4-[5-(6-ethyl-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-4-methylsulfanyl-2-oxopyrimidin-1-yl]pyrimidin-2-yl]-methylamino]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 54395748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).