6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

C27H23N11O5 — CID 58916785

About 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide

6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (PubChem CID 58916785) has the molecular formula C27H23N11O5 and a molecular weight of 581.55 g/mol. Its IUPAC name is 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58916785
• Molecular Formula: C27H23N11O5
• Molecular Weight: 581.55 g/mol
• Exact Mass: 581.19
• IUPAC Name: 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide
• SMILES: NC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)ncn1)c1ccc(-c2nn[nH]n2)cc1
• InChI: InChI=1S/C27H23N11O5/c28-19-21(23(40)22(19)39)30-10-13-2-1-3-14(8-13)11-31-26(42)17-9-18(33-12-32-17)27(43)34-20(24(29)41)15-4-6-16(7-5-15)25-35-37-38-36-25/h1-9,12,20,30H,10-11,28H2,(H2,29,41)(H,31,42)(H,34,43)(H,35,36,37,38)/t20-/m1/s1
• InChIKey: ZKLZEKDXNRWCNG-HXUWFJFHSA-N
• XLogP: -0.67
• TPSA: 253.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	581.55
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	6
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 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide (CID 58916785) is 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is NC(=O)[C@H](NC(=O)c1cc(C(=O)NCc2cccc(CNc3c(N)c(=O)c3=O)c2)ncn1)c1ccc(-c2nn[nH]n2)cc1.

What is the InChIKey of 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

The InChIKey is ZKLZEKDXNRWCNG-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H23N11O5/c28-19-21(23(40)22(19)39)30-10-13-2-1-3-14(8-13)11-31-26(42)17-9-18(33-12-32-17)27(43)34-20(24(29)41)15-4-6-16(7-5-15)25-35-37-38-36-25/h1-9,12,20,30H,10-11,28H2,(H2,29,41)(H,31,42)(H,34,43)(H,35,36,37,38)/t20-/m1/s1.

What are the key properties of 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide?

6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 581.55 g/mol, XLogP of -0.67, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]phenyl]methyl]-4-N-[(1R)-2-amino-2-oxo-1-[4-(2H-tetrazol-5-yl)phenyl]ethyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58916785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).