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

C57H80N12O9S — CID 137426640

IUPACmethyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)C(=O)OC)cs1
InChIInChI=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)/t36-,41-,43+,44?,45+,48-/m0/s1
InChIKeySUGQMRMYJQZDDA-OEVZDALISA-N
MW1109.41 g/mol
LogP7.05
Rot. Bonds30

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

methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate (PubChem CID 137426640) has the molecular formula C57H80N12O9S and a molecular weight of 1109.41 g/mol. Its IUPAC name is methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate
PubChem CID137426640
Molecular FormulaC57H80N12O9S
Molecular Weight1109.41 g/mol
Exact Mass1108.59
IUPAC Namemethyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate
SMILESCCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)C(=O)OC)cs1
InChIInChI=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)/t36-,41-,43+,44?,45+,48-/m0/s1
InChIKeySUGQMRMYJQZDDA-OEVZDALISA-N
XLogP7.05
TPSA278.08 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.41
LogP ≤ 57.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate (CID 137426640) is methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate is CCCO[C@H](CC(C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)[C@@H](C)CC)c1nc(C(=O)N[C@@H](Cc2ccc(NC(=O)CCCC(=O)NCc3ccc(COc4nc(N)nc5nc[nH]c45)cc3)cc2)C(=O)OC)cs1.
What is the InChIKey of methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate?
The InChIKey is SUGQMRMYJQZDDA-OEVZDALISA-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)/t36-,41-,43+,44?,45+,48-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate?
methyl (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-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 (2S)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methylamino]-5-oxopentanoyl]amino]phenyl]-2-[[2-[(1R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 137426640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).