4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid

C64H82N20O12S — CID 139325424

About 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid

4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid (PubChem CID 139325424) has the molecular formula C64H82N20O12S and a molecular weight of 1355.55 g/mol. Its IUPAC name is 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid
• PubChem CID: 139325424
• Molecular Formula: C64H82N20O12S
• Molecular Weight: 1355.55 g/mol
• Exact Mass: 1354.61
• IUPAC Name: 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid
• SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCCCCN(CCCCCNC(=O)CC[C@@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)CCOCCOCCNC(=S)c2ccc(C(=O)O)cc2)C(=O)O)cc1
• InChI: InChI=1S/C64H82N20O12S/c1-82(37-43-35-72-55-51(74-43)53(65)78-63(67)80-55)45-17-13-39(14-18-45)57(87)76-47(61(91)92)21-23-49(85)69-25-5-3-7-28-84(30-32-96-34-33-95-31-27-71-59(97)41-9-11-42(12-10-41)60(89)90)29-8-4-6-26-70-50(86)24-22-48(62(93)94)77-58(88)40-15-19-46(20-16-40)83(2)38-44-36-73-56-52(75-44)54(66)79-64(68)81-56/h9-20,35-36,47-48H,3-8,21-34,37-38H2,1-2H3,(H,69,85)(H,70,86)(H,71,97)(H,76,87)(H,77,88)(H,89,90)(H,91,92)(H,93,94)(H4,65,67,72,78,80)(H4,66,68,73,79,81)/t47-,48?/m1/s1
• InChIKey: UAYIIGQJNGHFOK-OSPLVEPOSA-N
• XLogP: 2.95
• TPSA: 475.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid?

The IUPAC name of 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid (CID 139325424) is 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid.

What is the SMILES notation for 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid?

The canonical SMILES for 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid is CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NCCCCCN(CCCCCNC(=O)CC[C@@H](NC(=O)c2ccc(N(C)Cc3cnc4nc(N)nc(N)c4n3)cc2)C(=O)O)CCOCCOCCNC(=S)c2ccc(C(=O)O)cc2)C(=O)O)cc1.

What is the InChIKey of 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid?

The InChIKey is UAYIIGQJNGHFOK-OSPLVEPOSA-N. The full InChI is InChI=1S/C64H82N20O12S/c1-82(37-43-35-72-55-51(74-43)53(65)78-63(67)80-55)45-17-13-39(14-18-45)57(87)76-47(61(91)92)21-23-49(85)69-25-5-3-7-28-84(30-32-96-34-33-95-31-27-71-59(97)41-9-11-42(12-10-41)60(89)90)29-8-4-6-26-70-50(86)24-22-48(62(93)94)77-58(88)40-15-19-46(20-16-40)83(2)38-44-36-73-56-52(75-44)54(66)79-64(68)81-56/h9-20,35-36,47-48H,3-8,21-34,37-38H2,1-2H3,(H,69,85)(H,70,86)(H,71,97)(H,76,87)(H,77,88)(H,89,90)(H,91,92)(H,93,94)(H4,65,67,72,78,80)(H4,66,68,73,79,81)/t47-,48?/m1/s1.

What are the key properties of 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid?

4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid has a molecular weight of 1355.55 g/mol, XLogP of 2.95, 41 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[5-[[4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl-[5-[[(4R)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]pentyl]amino]ethoxy]ethoxy]ethylcarbamothioyl]benzoic acid is sourced from PubChem (CID 139325424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).