3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid

C29H26N10O7 — CID 91405666

About 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid

3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 91405666) has the molecular formula C29H26N10O7 and a molecular weight of 626.59 g/mol. Its IUPAC name is 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid
• PubChem CID: 91405666
• Molecular Formula: C29H26N10O7
• Molecular Weight: 626.59 g/mol
• Exact Mass: 626.20
• IUPAC Name: 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid
• SMILES: NC(=O)c1cc(C(=O)O)ccc1CNC(=O)c1cc(C(=O)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)n2c(N)nc(N)c2n1
• InChI: InChI=1S/C29H26N10O7/c30-19-20(22(41)21(19)40)34-9-12-2-1-3-13(6-12)10-35-27(44)18-8-17(37-25-23(31)38-29(33)39(18)25)26(43)36-11-15-5-4-14(28(45)46)7-16(15)24(32)42/h1-8,34H,9-11,30-31H2,(H2,32,42)(H2,33,38)(H,35,44)(H,36,43)(H,45,46)
• InChIKey: LIFQCIJKNOABPD-UHFFFAOYSA-N
• XLogP: -0.66
• TPSA: 293.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid?

The IUPAC name of 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid (CID 91405666) is 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid.

What is the SMILES notation for 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid?

The canonical SMILES for 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid is NC(=O)c1cc(C(=O)O)ccc1CNC(=O)c1cc(C(=O)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)n2c(N)nc(N)c2n1.

What is the InChIKey of 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid?

The InChIKey is LIFQCIJKNOABPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N10O7/c30-19-20(22(41)21(19)40)34-9-12-2-1-3-13(6-12)10-35-27(44)18-8-17(37-25-23(31)38-29(33)39(18)25)26(43)36-11-15-5-4-14(28(45)46)7-16(15)24(32)42/h1-8,34H,9-11,30-31H2,(H2,32,42)(H2,33,38)(H,35,44)(H,36,43)(H,45,46).

What are the key properties of 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid?

3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 626.59 g/mol, XLogP of -0.66, 11 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamoyl-4-[[[6,8-diamino-4-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 91405666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).