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

C30H35N9O4 — CID 164741188

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

(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (PubChem CID 164741188) has the molecular formula C30H35N9O4 and a molecular weight of 585.67 g/mol. Its IUPAC name is (2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
• PubChem CID: 164741188
• Molecular Formula: C30H35N9O4
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.28
• IUPAC Name: (2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
• SMILES: CC(C)(C)c1ccc(C(=O)NCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C30H35N9O4/c1-30(2,3)19-10-6-17(7-11-19)26(40)33-14-4-5-22(28(42)43)37-27(41)18-8-12-20(13-9-18)34-15-21-16-35-25-23(36-21)24(31)38-29(32)39-25/h6-13,16,22,34H,4-5,14-15H2,1-3H3,(H,33,40)(H,37,41)(H,42,43)(H4,31,32,35,38,39)/t22-/m0/s1
• InChIKey: DDUPOYXLSDPZJD-QFIPXVFZSA-N
• XLogP: 2.89
• TPSA: 211.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	2.89
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)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (CID 164741188) is (2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is CC(C)(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)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?

The InChIKey is DDUPOYXLSDPZJD-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H35N9O4/c1-30(2,3)19-10-6-17(7-11-19)26(40)33-14-4-5-22(28(42)43)37-27(41)18-8-12-20(13-9-18)34-15-21-16-35-25-23(36-21)24(31)38-29(32)39-25/h6-13,16,22,34H,4-5,14-15H2,1-3H3,(H,33,40)(H,37,41)(H,42,43)(H4,31,32,35,38,39)/t22-/m0/s1.

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

(2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid has a molecular weight of 585.67 g/mol, XLogP of 2.89, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[(4-tert-butylbenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 164741188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).