3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

C54H67N8O10S3+ — CID 101082564

IUPAC3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
SMILESC[C@H](C(=O)N[C@H](C(=O)OCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C54H66N8O10S3/c1-33(47(66)60-43(35(3)63)51(69)71-27-25-42-58-41(31-73-42)50-59-40(30-74-50)48(67)55-26-18-28-75(7)8)45(64)34(2)57-49(68)44(61-52(70)72-53(4,5)6)46(65)39-29-62(32-56-39)54(36-19-12-9-13-20-36,37-21-14-10-15-22-37)38-23-16-11-17-24-38/h9-17,19-24,29-35,43-46,63-65H,18,25-28H2,1-8H3,(H3-,55,57,60,61,66,67,68,70)/p+1/t33-,34+,35+,43-,44-,45-,46-/m0/s1
InChIKeyNPPZYHGWOSUXPY-GXFVSDCFSA-O
MW1084.38 g/mol
LogP5.38
Rot. Bonds24

About 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium (PubChem CID 101082564) has the molecular formula C54H67N8O10S3+ and a molecular weight of 1084.38 g/mol. Its IUPAC name is 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium.

Molecular Properties

Compound Name3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
PubChem CID101082564
Molecular FormulaC54H67N8O10S3+
Molecular Weight1084.38 g/mol
Exact Mass1083.41
IUPAC Name3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
SMILESC[C@H](C(=O)N[C@H](C(=O)OCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C54H66N8O10S3/c1-33(47(66)60-43(35(3)63)51(69)71-27-25-42-58-41(31-73-42)50-59-40(30-74-50)48(67)55-26-18-28-75(7)8)45(64)34(2)57-49(68)44(61-52(70)72-53(4,5)6)46(65)39-29-62(32-56-39)54(36-19-12-9-13-20-36,37-21-14-10-15-22-37)38-23-16-11-17-24-38/h9-17,19-24,29-35,43-46,63-65H,18,25-28H2,1-8H3,(H3-,55,57,60,61,66,67,68,70)/p+1/t33-,34+,35+,43-,44-,45-,46-/m0/s1
InChIKeyNPPZYHGWOSUXPY-GXFVSDCFSA-O
XLogP5.38
TPSA256.22 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001084.38
LogP ≤ 55.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium with MolForge

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Launch Full Analysis

Related Compounds

3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
CID 11126136
3-[[2-[2-[2-[[2-[[(2R,3R,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
CID 10078911
3-[[2-[2-[2-[[2-[[(2R,3R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
CID 10395327
3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
CID 159551092
(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoic acid
CID 10951350
3-[[2-[2-[2-[[(2S)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-methylbutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
CID 10558251
3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
CID 10486622
2-[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-hydroxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-N-[3-(4-aminobutylamino)propyl]-1,3-thiazole-4-carboxamide
CID 10866115
3-[[2-[2-[2-[[(2R,3R)-2-[[(2R,3R)-4-[[(2R,3S)-2-[[6-amino-2-[3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(3R,4R,5R,6R)-3-[(2S,3R,4R,5S,6S)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
CID 5483660
3-[[2-[2-[2-[[2-[[4-[[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxopropyl)amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(3R)-3-[4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
CID 129010218
tert-butyl N-[2-[4-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 24895318
copper 3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S,3R)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3S,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
CID 138319459

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium?
The IUPAC name of 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium (CID 101082564) is 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium.
What is the SMILES notation for 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium?
The canonical SMILES for 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium is C[C@H](C(=O)N[C@H](C(=O)OCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@H](O)[C@@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium?
The InChIKey is NPPZYHGWOSUXPY-GXFVSDCFSA-O. The full InChI is InChI=1S/C54H66N8O10S3/c1-33(47(66)60-43(35(3)63)51(69)71-27-25-42-58-41(31-73-42)50-59-40(30-74-50)48(67)55-26-18-28-75(7)8)45(64)34(2)57-49(68)44(61-52(70)72-53(4,5)6)46(65)39-29-62(32-56-39)54(36-19-12-9-13-20-36,37-21-14-10-15-22-37)38-23-16-11-17-24-38/h9-17,19-24,29-35,43-46,63-65H,18,25-28H2,1-8H3,(H3-,55,57,60,61,66,67,68,70)/p+1/t33-,34+,35+,43-,44-,45-,46-/m0/s1.
What are the key properties of 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium?
3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium has a molecular weight of 1084.38 g/mol, XLogP of 5.38, 24 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-[2-[(2S,3R)-3-hydroxy-2-[[(2S,3S,4R)-3-hydroxy-4-[[(2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-tritylimidazol-4-yl)propanoyl]amino]-2-methylpentanoyl]amino]butanoyl]oxyethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium is sourced from PubChem (CID 101082564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).