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

C30H35N9O5 — CID 164741043

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

(2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (PubChem CID 164741043) has the molecular formula C30H35N9O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is (2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
• PubChem CID: 164741043
• Molecular Formula: C30H35N9O5
• Molecular Weight: 601.67 g/mol
• Exact Mass: 601.28
• IUPAC Name: (2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)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)c(O)c1
• InChI: InChI=1S/C30H35N9O5/c1-30(2,3)17-8-11-20(22(40)13-17)27(42)33-12-4-5-21(28(43)44)37-26(41)16-6-9-18(10-7-16)34-14-19-15-35-25-23(36-19)24(31)38-29(32)39-25/h6-11,13,15,21,34,40H,4-5,12,14H2,1-3H3,(H,33,42)(H,37,41)(H,43,44)(H4,31,32,35,38,39)/t21-/m0/s1
• InChIKey: XRSKHIPKZQZETB-NRFANRHFSA-N
• XLogP: 2.59
• TPSA: 231.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	601.67
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid (CID 164741043) is (2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)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)c(O)c1.

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

The InChIKey is XRSKHIPKZQZETB-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35N9O5/c1-30(2,3)17-8-11-20(22(40)13-17)27(42)33-12-4-5-21(28(43)44)37-26(41)16-6-9-18(10-7-16)34-14-19-15-35-25-23(36-19)24(31)38-29(32)39-25/h6-11,13,15,21,34,40H,4-5,12,14H2,1-3H3,(H,33,42)(H,37,41)(H,43,44)(H4,31,32,35,38,39)/t21-/m0/s1.

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

(2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid has a molecular weight of 601.67 g/mol, XLogP of 2.59, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[(4-tert-butyl-2-hydroxybenzoyl)amino]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid is sourced from PubChem (CID 164741043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).