4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid

C29H24FN9O7 — CID 90872733

IUPAC4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)n3nc(C(N)=O)nc3n2)ccc1C(=O)O
InChIInChI=1S/C29H24FN9O7/c1-12-6-13(2-4-16(12)28(45)46)9-34-26(43)18-8-19(39-29(36-18)37-25(38-39)24(32)42)27(44)35-10-14-3-5-17(30)15(7-14)11-33-21-20(31)22(40)23(21)41/h2-8,33H,9-11,31H2,1H3,(H2,32,42)(H,34,43)(H,35,44)(H,45,46)
InChIKeyIDBJZLSJCOPUGZ-UHFFFAOYSA-N
MW629.57 g/mol
LogP0.02
Rot. Bonds11

About 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid

4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid (PubChem CID 90872733) has the molecular formula C29H24FN9O7 and a molecular weight of 629.57 g/mol. Its IUPAC name is 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
PubChem CID90872733
Molecular FormulaC29H24FN9O7
Molecular Weight629.57 g/mol
Exact Mass629.18
IUPAC Name4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)n3nc(C(N)=O)nc3n2)ccc1C(=O)O
InChIInChI=1S/C29H24FN9O7/c1-12-6-13(2-4-16(12)28(45)46)9-34-26(43)18-8-19(39-29(36-18)37-25(38-39)24(32)42)27(44)35-10-14-3-5-17(30)15(7-14)11-33-21-20(31)22(40)23(21)41/h2-8,33H,9-11,31H2,1H3,(H2,32,42)(H,34,43)(H,35,44)(H,45,46)
InChIKeyIDBJZLSJCOPUGZ-UHFFFAOYSA-N
XLogP0.02
TPSA253.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.57
LogP ≤ 50.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid (CID 90872733) is 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(CNc4c(N)c(=O)c4=O)c3)n3nc(C(N)=O)nc3n2)ccc1C(=O)O.
What is the InChIKey of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?
The InChIKey is IDBJZLSJCOPUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN9O7/c1-12-6-13(2-4-16(12)28(45)46)9-34-26(43)18-8-19(39-29(36-18)37-25(38-39)24(32)42)27(44)35-10-14-3-5-17(30)15(7-14)11-33-21-20(31)22(40)23(21)41/h2-8,33H,9-11,31H2,1H3,(H2,32,42)(H,34,43)(H,35,44)(H,45,46).
What are the key properties of 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid?
4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid has a molecular weight of 629.57 g/mol, XLogP of 0.02, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]-2-carbamoyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 90872733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).