4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid

C28H23N9O8 — CID 91430550

About 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid

4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 91430550) has the molecular formula C28H23N9O8 and a molecular weight of 613.55 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid
• PubChem CID: 91430550
• Molecular Formula: C28H23N9O8
• Molecular Weight: 613.55 g/mol
• Exact Mass: 613.17
• IUPAC Name: 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid
• SMILES: NC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)n2c(=O)[nH]nc2n1)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C28H23N9O8/c29-18-20(22(39)21(18)38)31-10-12-2-1-3-13(8-12)11-32-25(42)17-9-16(33-27-35-36-28(45)37(17)27)24(41)34-19(23(30)40)14-4-6-15(7-5-14)26(43)44/h1-9,19,31H,10-11,29H2,(H2,30,40)(H,32,42)(H,34,41)(H,36,45)(H,43,44)/t19-/m1/s1
• InChIKey: BMIVONZBKVBQAI-LJQANCHMSA-N
• XLogP: -1.21
• TPSA: 273.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	613.55
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid?

The IUPAC name of 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid (CID 91430550) is 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid.

What is the SMILES notation for 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid?

The canonical SMILES for 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid is NC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)n2c(=O)[nH]nc2n1)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid?

The InChIKey is BMIVONZBKVBQAI-LJQANCHMSA-N. The full InChI is InChI=1S/C28H23N9O8/c29-18-20(22(39)21(18)38)31-10-12-2-1-3-13(8-12)11-32-25(42)17-9-16(33-27-35-36-28(45)37(17)27)24(41)34-19(23(30)40)14-4-6-15(7-5-14)26(43)44/h1-9,19,31H,10-11,29H2,(H2,30,40)(H,32,42)(H,34,41)(H,36,45)(H,43,44)/t19-/m1/s1.

What are the key properties of 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid?

4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 613.55 g/mol, XLogP of -1.21, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-2-amino-1-[[5-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]-3-oxo-2H-[1,2,4]triazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 91430550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).