(2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid

C32H36N12O4 — CID 165104666

About (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid

(2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid (PubChem CID 165104666) has the molecular formula C32H36N12O4 and a molecular weight of 652.72 g/mol. Its IUPAC name is (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid
• PubChem CID: 165104666
• Molecular Formula: C32H36N12O4
• Molecular Weight: 652.72 g/mol
• Exact Mass: 652.30
• IUPAC Name: (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid
• SMILES: CC(C)(C)c1ccc(C(=O)CCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c(-c2nn[nH]n2)c1
• InChI: InChI=1S/C32H36N12O4/c1-32(2,3)18-10-13-21(22(14-18)27-41-43-44-42-27)24(45)7-5-4-6-23(30(47)48)38-29(46)17-8-11-19(12-9-17)35-15-20-16-36-28-25(37-20)26(33)39-31(34)40-28/h8-14,16,23,35H,4-7,15H2,1-3H3,(H,38,46)(H,47,48)(H,41,42,43,44)(H4,33,34,36,39,40)/t23-/m0/s1
• InChIKey: YXTHSJKEAQXDHH-QHCPKHFHSA-N
• XLogP: 3.30
• TPSA: 253.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.72
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid?

The IUPAC name of (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid (CID 165104666) is (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid.

What is the SMILES notation for (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid?

The canonical SMILES for (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid is CC(C)(C)c1ccc(C(=O)CCCC[C@H](NC(=O)c2ccc(NCc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)c(-c2nn[nH]n2)c1.

What is the InChIKey of (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid?

The InChIKey is YXTHSJKEAQXDHH-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H36N12O4/c1-32(2,3)18-10-13-21(22(14-18)27-41-43-44-42-27)24(45)7-5-4-6-23(30(47)48)38-29(46)17-8-11-19(12-9-17)35-15-20-16-36-28-25(37-20)26(33)39-31(34)40-28/h8-14,16,23,35H,4-7,15H2,1-3H3,(H,38,46)(H,47,48)(H,41,42,43,44)(H4,33,34,36,39,40)/t23-/m0/s1.

What are the key properties of (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid?

(2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid has a molecular weight of 652.72 g/mol, XLogP of 3.30, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[4-tert-butyl-2-(2H-tetrazol-5-yl)phenyl]-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-7-oxoheptanoic acid is sourced from PubChem (CID 165104666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).