methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate

C57H80N12O9S — CID 123694622

About methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate

methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate (PubChem CID 123694622) has the molecular formula C57H80N12O9S and a molecular weight of 1109.41 g/mol. Its IUPAC name is methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate
• PubChem CID: 123694622
• Molecular Formula: C57H80N12O9S
• Molecular Weight: 1109.41 g/mol
• Exact Mass: 1108.59
• IUPAC Name: methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate
• SMILES: CCCOC(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccc(NC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)C(=O)OC)cs1
• InChI: InChI=1S/C57H80N12O9S/c1-9-26-69(55(74)48(36(6)11-3)65-52(73)43-15-12-13-27-68(43)7)44(35(4)5)30-45(77-28-10-2)54-64-42(33-79-54)51(72)63-41(56(75)76-8)29-37-22-24-40(25-23-37)62-47(71)17-14-16-46(70)59-31-38-18-20-39(21-19-38)32-78-53-49-50(61-34-60-49)66-57(58)67-53/h18-25,33-36,41,43-45,48H,9-17,26-32H2,1-8H3,(H,59,70)(H,62,71)(H,63,72)(H,65,73)(H3,58,60,61,66,67)
• InChIKey: SUGQMRMYJQZDDA-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 278.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.41
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate (CID 123694622) is methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate is CCCOC(CC(C(C)C)N(CCC)C(=O)C(NC(=O)C1CCCCN1C)C(C)CC)c1nc(C(=O)NC(Cc2ccc(NC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)C(=O)OC)cs1.

What is the InChIKey of methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate?

The InChIKey is SUGQMRMYJQZDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H80N12O9S/c1-9-26-69(55(74)48(36(6)11-3)65-52(73)43-15-12-13-27-68(43)7)44(35(4)5)30-45(77-28-10-2)54-64-42(33-79-54)51(72)63-41(56(75)76-8)29-37-22-24-40(25-23-37)62-47(71)17-14-16-46(70)59-31-38-18-20-39(21-19-38)32-78-53-49-50(61-34-60-49)66-57(58)67-53/h18-25,33-36,41,43-45,48H,9-17,26-32H2,1-8H3,(H,59,70)(H,62,71)(H,63,72)(H,65,73)(H3,58,60,61,66,67).

What are the key properties of methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate?

methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate has a molecular weight of 1109.41 g/mol, XLogP of 7.05, 30 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[4-methyl-3-[[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 123694622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).