(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid

C29H33N9O4 — CID 167023354

About (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid (PubChem CID 167023354) has the molecular formula C29H33N9O4 and a molecular weight of 571.64 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
• PubChem CID: 167023354
• Molecular Formula: C29H33N9O4
• Molecular Weight: 571.64 g/mol
• Exact Mass: 571.27
• IUPAC Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid
• SMILES: CC(C)c1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C29H33N9O4/c1-16(2)17-5-7-18(8-6-17)26(39)32-13-3-4-22(28(41)42)36-27(40)19-9-11-20(12-10-19)33-14-21-15-34-25-23(35-21)24(30)37-29(31)38-25/h5-12,15-16,22,33H,3-4,13-14H2,1-2H3,(H,32,39)(H,36,40)(H,41,42)(H4,30,31,34,37,38)/t22-/m0/s1
• InChIKey: XOZCQFKJYCHAKM-QFIPXVFZSA-N
• XLogP: 2.71
• TPSA: 211.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.64
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	6
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 (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid (CID 167023354) is (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid.

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

The canonical SMILES for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid is CC(C)c1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid?

The InChIKey is XOZCQFKJYCHAKM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H33N9O4/c1-16(2)17-5-7-18(8-6-17)26(39)32-13-3-4-22(28(41)42)36-27(40)19-9-11-20(12-10-19)33-14-21-15-34-25-23(35-21)24(30)37-29(31)38-25/h5-12,15-16,22,33H,3-4,13-14H2,1-2H3,(H,32,39)(H,36,40)(H,41,42)(H4,30,31,34,37,38)/t22-/m0/s1.

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

(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid has a molecular weight of 571.64 g/mol, XLogP of 2.71, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[(4-propan-2-ylbenzoyl)amino]pentanoic acid is sourced from PubChem (CID 167023354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).