5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid

C51H71N11O9 — CID 159832284

About 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid

5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid (PubChem CID 159832284) has the molecular formula C51H71N11O9 and a molecular weight of 982.20 g/mol. Its IUPAC name is 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid.

Molecular Properties

• Compound Name: 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid
• PubChem CID: 159832284
• Molecular Formula: C51H71N11O9
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.54
• IUPAC Name: 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid
• SMILES: CC(NC(C)(C)C)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCCN)C(=O)CC(CCCCNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C51H71N11O9/c1-31(61-51(2,3)4)40(63)28-36(25-32-13-7-6-8-14-32)42(65)26-34(15-9-11-23-52)41(64)27-35(48(68)69)16-10-12-24-55-43(66)22-21-39(49(70)71)58-47(67)33-17-19-38(20-18-33)62(5)30-37-29-56-46-44(57-37)45(53)59-50(54)60-46/h6-8,13-14,17-20,29,31,34-36,39,61H,9-12,15-16,21-28,30,52H2,1-5H3,(H,55,66)(H,58,67)(H,68,69)(H,70,71)(H4,53,54,56,59,60)
• InChIKey: GIDKWKJGPZGTNH-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 328.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid?

The IUPAC name of 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid (CID 159832284) is 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid.

What is the SMILES notation for 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid?

The canonical SMILES for 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid is CC(NC(C)(C)C)C(=O)CC(Cc1ccccc1)C(=O)CC(CCCCN)C(=O)CC(CCCCNC(=O)CCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid?

The InChIKey is GIDKWKJGPZGTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71N11O9/c1-31(61-51(2,3)4)40(63)28-36(25-32-13-7-6-8-14-32)42(65)26-34(15-9-11-23-52)41(64)27-35(48(68)69)16-10-12-24-55-43(66)22-21-39(49(70)71)58-47(67)33-17-19-38(20-18-33)62(5)30-37-29-56-46-44(57-37)45(53)59-50(54)60-46/h6-8,13-14,17-20,29,31,34-36,39,61H,9-12,15-16,21-28,30,52H2,1-5H3,(H,55,66)(H,58,67)(H,68,69)(H,70,71)(H4,53,54,56,59,60).

What are the key properties of 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid?

5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid has a molecular weight of 982.20 g/mol, XLogP of 4.43, 31 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-aminobutyl)-8-benzyl-11-(tert-butylamino)-2-[4-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]butyl]-4,7,10-trioxododecanoic acid is sourced from PubChem (CID 159832284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).