(2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C52H68N18O8 — CID 88854212

About (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 88854212) has the molecular formula C52H68N18O8 and a molecular weight of 1073.23 g/mol. Its IUPAC name is (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• PubChem CID: 88854212
• Molecular Formula: C52H68N18O8
• Molecular Weight: 1073.23 g/mol
• Exact Mass: 1072.55
• IUPAC Name: (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
• SMILES: CCC(CCCCCCCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)CNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O
• InChI: InChI=1S/C52H68N18O8/c1-4-30(25-58-40(72)23-21-38(50(77)78)64-48(74)32-14-18-36(19-15-32)70(3)29-34-27-60-46-42(62-34)44(54)66-52(56)68-46)11-9-7-5-6-8-10-24-57-39(71)22-20-37(49(75)76)63-47(73)31-12-16-35(17-13-31)69(2)28-33-26-59-45-41(61-33)43(53)65-51(55)67-45/h12-19,26-27,30,37-38H,4-11,20-25,28-29H2,1-3H3,(H,57,71)(H,58,72)(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H4,53,55,59,65,67)(H4,54,56,60,66,68)/t30?,37-,38-/m0/s1
• InChIKey: SHPAPCIQBAQUEI-ZBPKGVQYSA-N
• XLogP: 3.37
• TPSA: 404.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 30
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.23
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 88854212) is (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CCC(CCCCCCCCNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)CNC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O.

What is the InChIKey of (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

The InChIKey is SHPAPCIQBAQUEI-ZBPKGVQYSA-N. The full InChI is InChI=1S/C52H68N18O8/c1-4-30(25-58-40(72)23-21-38(50(77)78)64-48(74)32-14-18-36(19-15-32)70(3)29-34-27-60-46-42(62-34)44(54)66-52(56)68-46)11-9-7-5-6-8-10-24-57-39(71)22-20-37(49(75)76)63-47(73)31-12-16-35(17-13-31)69(2)28-33-26-59-45-41(61-33)43(53)65-51(55)67-45/h12-19,26-27,30,37-38H,4-11,20-25,28-29H2,1-3H3,(H,57,71)(H,58,72)(H,63,73)(H,64,74)(H,75,76)(H,77,78)(H4,53,55,59,65,67)(H4,54,56,60,66,68)/t30?,37-,38-/m0/s1.

What are the key properties of (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?

(2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1073.23 g/mol, XLogP of 3.37, 30 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[9-[[[(4S)-4-carboxy-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]butanoyl]amino]methyl]undecylamino]-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88854212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).