(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide

C33H38N8O3 — CID 54191470

About (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide (PubChem CID 54191470) has the molecular formula C33H38N8O3 and a molecular weight of 594.72 g/mol. Its IUPAC name is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide
• PubChem CID: 54191470
• Molecular Formula: C33H38N8O3
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.31
• IUPAC Name: (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide
• SMILES: Cc1cnc(NCc2ccc(CN(C(=O)C(c3ccccc3)c3ccccc3)[C@H](CCCN=C(N)N)C(N)=O)cc2)[nH]c1=O
• InChI: InChI=1S/C33H38N8O3/c1-22-19-38-33(40-30(22)43)39-20-23-14-16-24(17-15-23)21-41(27(29(34)42)13-8-18-37-32(35)36)31(44)28(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,19,27-28H,8,13,18,20-21H2,1H3,(H2,34,42)(H4,35,36,37)(H2,38,39,40,43)/t27-/m1/s1
• InChIKey: PIUYFMHQOGJDBF-HHHXNRCGSA-N
• XLogP: 2.76
• TPSA: 185.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide?

The IUPAC name of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide (CID 54191470) is (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide.

What is the SMILES notation for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide?

The canonical SMILES for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide is Cc1cnc(NCc2ccc(CN(C(=O)C(c3ccccc3)c3ccccc3)[C@H](CCCN=C(N)N)C(N)=O)cc2)[nH]c1=O.

What is the InChIKey of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide?

The InChIKey is PIUYFMHQOGJDBF-HHHXNRCGSA-N. The full InChI is InChI=1S/C33H38N8O3/c1-22-19-38-33(40-30(22)43)39-20-23-14-16-24(17-15-23)21-41(27(29(34)42)13-8-18-37-32(35)36)31(44)28(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,14-17,19,27-28H,8,13,18,20-21H2,1H3,(H2,34,42)(H4,35,36,37)(H2,38,39,40,43)/t27-/m1/s1.

What are the key properties of (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide?

(2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide has a molecular weight of 594.72 g/mol, XLogP of 2.76, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(diaminomethylideneamino)-2-[(2,2-diphenylacetyl)-[[4-[[(5-methyl-6-oxo-1H-pyrimidin-2-yl)amino]methyl]phenyl]methyl]amino]pentanamide is sourced from PubChem (CID 54191470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).