2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid

C31H37N9O5 — CID 164741015

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

2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid (PubChem CID 164741015) has the molecular formula C31H37N9O5 and a molecular weight of 615.70 g/mol. Its IUPAC name is 2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid
• PubChem CID: 164741015
• Molecular Formula: C31H37N9O5
• Molecular Weight: 615.70 g/mol
• Exact Mass: 615.29
• IUPAC Name: 2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid
• SMILES: CC(C)(C)c1ccc(NCCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1C(=O)O
• InChI: InChI=1S/C31H37N9O5/c1-31(2,3)22-12-11-19(14-21(22)28(42)43)34-13-5-4-6-23(29(44)45)38-27(41)17-7-9-18(10-8-17)35-15-20-16-36-26-24(37-20)25(32)39-30(33)40-26/h7-12,14,16,23,34-35H,4-6,13,15H2,1-3H3,(H,38,41)(H,42,43)(H,44,45)(H4,32,33,36,39,40)/t23-/m0/s1
• InChIKey: MLOSQCYVDGUCGI-QHCPKHFHSA-N
• XLogP: 3.66
• TPSA: 231.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	615.70
LogP ≤ 5	3.66
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 2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid?

The IUPAC name of 2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid (CID 164741015) is 2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid.

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

The canonical SMILES for 2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid is CC(C)(C)c1ccc(NCCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)cc1C(=O)O.

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

The InChIKey is MLOSQCYVDGUCGI-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H37N9O5/c1-31(2,3)22-12-11-19(14-21(22)28(42)43)34-13-5-4-6-23(29(44)45)38-27(41)17-7-9-18(10-8-17)35-15-20-16-36-26-24(37-20)25(32)39-30(33)40-26/h7-12,14,16,23,34-35H,4-6,13,15H2,1-3H3,(H,38,41)(H,42,43)(H,44,45)(H4,32,33,36,39,40)/t23-/m0/s1.

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

2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid has a molecular weight of 615.70 g/mol, XLogP of 3.66, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[[(5S)-5-carboxy-5-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]pentyl]amino]benzoic acid is sourced from PubChem (CID 164741015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).