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

C33H29N7O5S — CID 18689765

IUPAC2-[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
SMILESCc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(-c2ccnc(N(C)CC(=O)Nc3nc(CC(=O)O)cs3)n2)c(=O)[nH]c1=O
InChIInChI=1S/C33H29N7O5S/c1-18-4-8-23-20(12-18)6-7-21-13-19(2)5-9-24(21)29(23)25-15-40(33(45)38-30(25)44)26-10-11-34-31(36-26)39(3)16-27(41)37-32-35-22(17-46-32)14-28(42)43/h4-13,15,17,29H,14,16H2,1-3H3,(H,42,43)(H,35,37,41)(H,38,44,45)
InChIKeyDEWRUUIUQTULSU-UHFFFAOYSA-N
MW635.71 g/mol
LogP3.76
Rot. Bonds8

About 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

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 (PubChem CID 18689765) has the molecular formula C33H29N7O5S and a molecular weight of 635.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID18689765
Molecular FormulaC33H29N7O5S
Molecular Weight635.71 g/mol
Exact Mass635.20
IUPAC Name2-[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
SMILESCc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(-c2ccnc(N(C)CC(=O)Nc3nc(CC(=O)O)cs3)n2)c(=O)[nH]c1=O
InChIInChI=1S/C33H29N7O5S/c1-18-4-8-23-20(12-18)6-7-21-13-19(2)5-9-24(21)29(23)25-15-40(33(45)38-30(25)44)26-10-11-34-31(36-26)39(3)16-27(41)37-32-35-22(17-46-32)14-28(42)43/h4-13,15,17,29H,14,16H2,1-3H3,(H,42,43)(H,35,37,41)(H,38,44,45)
InChIKeyDEWRUUIUQTULSU-UHFFFAOYSA-N
XLogP3.76
TPSA163.17 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.71
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)C=Cc1cc(C)ccc1C2c1cn(-c2ccnc(N(C)CC(=O)Nc3nc(CC(=O)O)cs3)n2)c(=O)[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is DEWRUUIUQTULSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O5S/c1-18-4-8-23-20(12-18)6-7-21-13-19(2)5-9-24(21)29(23)25-15-40(33(45)38-30(25)44)26-10-11-34-31(36-26)39(3)16-27(41)37-32-35-22(17-46-32)14-28(42)43/h4-13,15,17,29H,14,16H2,1-3H3,(H,42,43)(H,35,37,41)(H,38,44,45).
What are the key properties of 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?
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 has a molecular weight of 635.71 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18689765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).