(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]propanoic acid

C56H78N12O9S — CID 137426679

IUPAC(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]propanoic acid
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)O)cs1
InChIInChI=1S/C56H78N12O9S/c1-8-25-68(54(73)47(35(6)10-3)64-51(72)42-14-11-12-26-67(42)7)43(34(4)5)29-44(76-27-9-2)53-63-41(32-78-53)50(71)62-40(55(74)75)28-36-21-23-39(24-22-36)61-46(70)16-13-15-45(69)58-30-37-17-19-38(20-18-37)31-77-52-48-49(60-33-59-48)65-56(57)66-52/h17-24,32-35,40,42-44,47H,8-16,25-31H2,1-7H3,(H,58,69)(H,61,70)(H,62,71)(H,64,72)(H,74,75)(H3,57,59,60,65,66)/t35-,40-,42+,43?,44+,47-/m0/s1
InChIKeyXALKRTGOBFXRQD-PUVZJNMYSA-N
MW1095.38 g/mol
LogP6.96
Rot. Bonds30

About (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]propanoic acid

(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]propanoic acid (PubChem CID 137426679) has the molecular formula C56H78N12O9S and a molecular weight of 1095.38 g/mol. Its IUPAC name is (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]propanoic acid.

Molecular Properties

Compound Name(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]propanoic acid
PubChem CID137426679
Molecular FormulaC56H78N12O9S
Molecular Weight1095.38 g/mol
Exact Mass1094.57
IUPAC Name(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]propanoic acid
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)O)cs1
InChIInChI=1S/C56H78N12O9S/c1-8-25-68(54(73)47(35(6)10-3)64-51(72)42-14-11-12-26-67(42)7)43(34(4)5)29-44(76-27-9-2)53-63-41(32-78-53)50(71)62-40(55(74)75)28-36-21-23-39(24-22-36)61-46(70)16-13-15-45(69)58-30-37-17-19-38(20-18-37)31-77-52-48-49(60-33-59-48)65-56(57)66-52/h17-24,32-35,40,42-44,47H,8-16,25-31H2,1-7H3,(H,58,69)(H,61,70)(H,62,71)(H,64,72)(H,74,75)(H3,57,59,60,65,66)/t35-,40-,42+,43?,44+,47-/m0/s1
InChIKeyXALKRTGOBFXRQD-PUVZJNMYSA-N
XLogP6.96
TPSA289.08 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001095.38
LogP ≤ 56.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Analyze (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]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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]propanoic acid?
The IUPAC name of (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]propanoic acid (CID 137426679) is (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]propanoic acid.
What is the SMILES notation for (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]propanoic acid?
The canonical SMILES for (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]propanoic acid 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)O)cs1.
What is the InChIKey of (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]propanoic acid?
The InChIKey is XALKRTGOBFXRQD-PUVZJNMYSA-N. The full InChI is InChI=1S/C56H78N12O9S/c1-8-25-68(54(73)47(35(6)10-3)64-51(72)42-14-11-12-26-67(42)7)43(34(4)5)29-44(76-27-9-2)53-63-41(32-78-53)50(71)62-40(55(74)75)28-36-21-23-39(24-22-36)61-46(70)16-13-15-45(69)58-30-37-17-19-38(20-18-37)31-77-52-48-49(60-33-59-48)65-56(57)66-52/h17-24,32-35,40,42-44,47H,8-16,25-31H2,1-7H3,(H,58,69)(H,61,70)(H,62,71)(H,64,72)(H,74,75)(H3,57,59,60,65,66)/t35-,40-,42+,43?,44+,47-/m0/s1.
What are the key properties of (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]propanoic acid?
(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]propanoic acid has a molecular weight of 1095.38 g/mol, XLogP of 6.96, 30 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (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]propanoic acid is sourced from PubChem (CID 137426679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).