(2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid

C30H35N13O4S — CID 167023361

About (2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid

(2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid (PubChem CID 167023361) has the molecular formula C30H35N13O4S and a molecular weight of 673.76 g/mol. Its IUPAC name is (2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid
• PubChem CID: 167023361
• Molecular Formula: C30H35N13O4S
• Molecular Weight: 673.76 g/mol
• Exact Mass: 673.27
• IUPAC Name: (2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccc(C(C)(C)C)cc2-c2nn[nH]n2)C(=O)O)s1
• InChI: InChI=1S/C30H35N13O4S/c1-30(2,3)15-7-8-17(18(12-15)24-39-41-42-40-24)26(44)33-11-5-6-19(28(46)47)36-27(45)20-9-10-21(48-20)43(4)14-16-13-34-25-22(35-16)23(31)37-29(32)38-25/h7-10,12-13,19H,5-6,11,14H2,1-4H3,(H,33,44)(H,36,45)(H,46,47)(H,39,40,41,42)(H4,31,32,34,37,38)/t19-/m0/s1
• InChIKey: WIEGUCQJDAUAAL-IBGZPJMESA-N
• XLogP: 2.15
• TPSA: 256.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	673.76
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

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-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid?

The IUPAC name of (2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid (CID 167023361) is (2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid.

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

The canonical SMILES for (2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCCNC(=O)c2ccc(C(C)(C)C)cc2-c2nn[nH]n2)C(=O)O)s1.

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

The InChIKey is WIEGUCQJDAUAAL-IBGZPJMESA-N. The full InChI is InChI=1S/C30H35N13O4S/c1-30(2,3)15-7-8-17(18(12-15)24-39-41-42-40-24)26(44)33-11-5-6-19(28(46)47)36-27(45)20-9-10-21(48-20)43(4)14-16-13-34-25-22(35-16)23(31)37-29(32)38-25/h7-10,12-13,19H,5-6,11,14H2,1-4H3,(H,33,44)(H,36,45)(H,46,47)(H,39,40,41,42)(H4,31,32,34,37,38)/t19-/m0/s1.

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

(2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid has a molecular weight of 673.76 g/mol, XLogP of 2.15, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[4-tert-butyl-2-(2H-tetrazol-5-yl)benzoyl]amino]-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 167023361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).