5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid

C29H33N9O4 — CID 70684717

About 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid

5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid (PubChem CID 70684717) has the molecular formula C29H33N9O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid
• PubChem CID: 70684717
• Molecular Formula: C29H33N9O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.27
• IUPAC Name: 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid
• SMILES: CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C29H33N9O4/c1-17(2)38(16-20-15-33-25-23(34-20)24(30)36-29(31)37-25)21-12-10-19(11-13-21)27(40)35-22(28(41)42)9-6-14-32-26(39)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,17,22H,6,9,14,16H2,1-2H3,(H,32,39)(H,35,40)(H,41,42)(H4,30,31,33,36,37)
• InChIKey: RKUARKPWZHCNMB-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 202.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid?

The IUPAC name of 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid (CID 70684717) is 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid.

What is the SMILES notation for 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid?

The canonical SMILES for 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid is CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid?

The InChIKey is RKUARKPWZHCNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N9O4/c1-17(2)38(16-20-15-33-25-23(34-20)24(30)36-29(31)37-25)21-12-10-19(11-13-21)27(40)35-22(28(41)42)9-6-14-32-26(39)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,17,22H,6,9,14,16H2,1-2H3,(H,32,39)(H,35,40)(H,41,42)(H4,30,31,33,36,37).

What are the key properties of 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid?

5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid has a molecular weight of 571.64 g/mol, XLogP of 2.39, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzamido-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-propan-2-ylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 70684717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).