N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide

C58H83N11O6S — CID 118284097

IUPACN'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
SMILESC=C(CCc1ccc(NC(=O)CCCC(=O)NCc2ccc(COc3nc(C)nc4nc[nH]c34)cc2)cc1)C(N)c1csc([C@@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OCCC)n1
InChIInChI=1S/C58H83N11O6S/c1-10-29-69(58(73)52(38(6)12-3)67-55(72)46-16-13-14-30-68(46)9)47(37(4)5)32-48(74-31-11-2)57-66-45(35-76-57)51(59)39(7)19-20-41-25-27-44(28-26-41)65-50(71)18-15-17-49(70)60-33-42-21-23-43(24-22-42)34-75-56-53-54(62-36-61-53)63-40(8)64-56/h21-28,35-38,46-48,51-52H,7,10-20,29-34,59H2,1-6,8-9H3,(H,60,70)(H,65,71)(H,67,72)(H,61,62,63,64)/t38-,46+,47+,48+,51?,52-/m0/s1
InChIKeyPUKSXINYFAQPJL-FUEURKTESA-N
MW1062.44 g/mol
LogP9.45
Rot. Bonds30

About N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide

N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide (PubChem CID 118284097) has the molecular formula C58H83N11O6S and a molecular weight of 1062.44 g/mol. Its IUPAC name is N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide.

Molecular Properties

Compound NameN'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
PubChem CID118284097
Molecular FormulaC58H83N11O6S
Molecular Weight1062.44 g/mol
Exact Mass1061.62
IUPAC NameN'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide
SMILESC=C(CCc1ccc(NC(=O)CCCC(=O)NCc2ccc(COc3nc(C)nc4nc[nH]c34)cc2)cc1)C(N)c1csc([C@@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OCCC)n1
InChIInChI=1S/C58H83N11O6S/c1-10-29-69(58(73)52(38(6)12-3)67-55(72)46-16-13-14-30-68(46)9)47(37(4)5)32-48(74-31-11-2)57-66-45(35-76-57)51(59)39(7)19-20-41-25-27-44(28-26-41)65-50(71)18-15-17-49(70)60-33-42-21-23-43(24-22-42)34-75-56-53-54(62-36-61-53)63-40(8)64-56/h21-28,35-38,46-48,51-52H,7,10-20,29-34,59H2,1-6,8-9H3,(H,60,70)(H,65,71)(H,67,72)(H,61,62,63,64)/t38-,46+,47+,48+,51?,52-/m0/s1
InChIKeyPUKSXINYFAQPJL-FUEURKTESA-N
XLogP9.45
TPSA222.68 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.44
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide?
The IUPAC name of N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide (CID 118284097) is N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide.
What is the SMILES notation for N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide?
The canonical SMILES for N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide is C=C(CCc1ccc(NC(=O)CCCC(=O)NCc2ccc(COc3nc(C)nc4nc[nH]c34)cc2)cc1)C(N)c1csc([C@@H](C[C@H](C(C)C)N(CCC)C(=O)[C@@H](NC(=O)[C@H]2CCCCN2C)[C@@H](C)CC)OCCC)n1.
What is the InChIKey of N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide?
The InChIKey is PUKSXINYFAQPJL-FUEURKTESA-N. The full InChI is InChI=1S/C58H83N11O6S/c1-10-29-69(58(73)52(38(6)12-3)67-55(72)46-16-13-14-30-68(46)9)47(37(4)5)32-48(74-31-11-2)57-66-45(35-76-57)51(59)39(7)19-20-41-25-27-44(28-26-41)65-50(71)18-15-17-49(70)60-33-42-21-23-43(24-22-42)34-75-56-53-54(62-36-61-53)63-40(8)64-56/h21-28,35-38,46-48,51-52H,7,10-20,29-34,59H2,1-6,8-9H3,(H,60,70)(H,65,71)(H,67,72)(H,61,62,63,64)/t38-,46+,47+,48+,51?,52-/m0/s1.
What are the key properties of N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide?
N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide has a molecular weight of 1062.44 g/mol, XLogP of 9.45, 30 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[3-[amino-[2-[(1R,3R)-4-methyl-3-[[(2S,3S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]pentanoyl]-propylamino]-1-propoxypentyl]-1,3-thiazol-4-yl]methyl]but-3-enyl]phenyl]-N-[[4-[(2-methyl-7H-purin-6-yl)oxymethyl]phenyl]methyl]pentanediamide is sourced from PubChem (CID 118284097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).