[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate

C49H60ClN7O17S — CID 162496001

IUPAC[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OS(=O)(=O)Oc3cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3cccc(C)c43)cc2cc1OCCN(C)C
InChIInChI=1S/C49H60ClN7O17S/c1-28-6-5-7-32-37(24-35-43(42(28)32)31(25-50)26-57(35)48(63)34-20-30-22-39(70-15-12-56(2)3)38(66-4)23-33(30)54-34)73-75(64,65)74-40-21-29(8-9-36(40)71-49-46(61)45(60)44(59)41(27-58)72-49)47(62)52-10-13-67-16-18-69-19-17-68-14-11-53-55-51/h5-9,20-24,31,41,44-46,49,54,58-61H,10-19,25-27H2,1-4H3,(H,52,62)/t31-,41-,44+,45+,46-,49-/m1/s1
InChIKeyODFUONMCLIAGCN-GJKLJPRWSA-N
MW1086.57 g/mol
LogP3.53
Rot. Bonds27

About [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate

[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate (PubChem CID 162496001) has the molecular formula C49H60ClN7O17S and a molecular weight of 1086.57 g/mol. Its IUPAC name is [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate.

Molecular Properties

Compound Name[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate
PubChem CID162496001
Molecular FormulaC49H60ClN7O17S
Molecular Weight1086.57 g/mol
Exact Mass1085.35
IUPAC Name[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OS(=O)(=O)Oc3cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3cccc(C)c43)cc2cc1OCCN(C)C
InChIInChI=1S/C49H60ClN7O17S/c1-28-6-5-7-32-37(24-35-43(42(28)32)31(25-50)26-57(35)48(63)34-20-30-22-39(70-15-12-56(2)3)38(66-4)23-33(30)54-34)73-75(64,65)74-40-21-29(8-9-36(40)71-49-46(61)45(60)44(59)41(27-58)72-49)47(62)52-10-13-67-16-18-69-19-17-68-14-11-53-55-51/h5-9,20-24,31,41,44-46,49,54,58-61H,10-19,25-27H2,1-4H3,(H,52,62)/t31-,41-,44+,45+,46-,49-/m1/s1
InChIKeyODFUONMCLIAGCN-GJKLJPRWSA-N
XLogP3.53
TPSA315.33 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.57
LogP ≤ 53.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate?
The IUPAC name of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate (CID 162496001) is [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate.
What is the SMILES notation for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate?
The canonical SMILES for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate is COc1cc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc(OS(=O)(=O)Oc3cc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])ccc3O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c3cccc(C)c43)cc2cc1OCCN(C)C.
What is the InChIKey of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate?
The InChIKey is ODFUONMCLIAGCN-GJKLJPRWSA-N. The full InChI is InChI=1S/C49H60ClN7O17S/c1-28-6-5-7-32-37(24-35-43(42(28)32)31(25-50)26-57(35)48(63)34-20-30-22-39(70-15-12-56(2)3)38(66-4)23-33(30)54-34)73-75(64,65)74-40-21-29(8-9-36(40)71-49-46(61)45(60)44(59)41(27-58)72-49)47(62)52-10-13-67-16-18-69-19-17-68-14-11-53-55-51/h5-9,20-24,31,41,44-46,49,54,58-61H,10-19,25-27H2,1-4H3,(H,52,62)/t31-,41-,44+,45+,46-,49-/m1/s1.
What are the key properties of [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate?
[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate has a molecular weight of 1086.57 g/mol, XLogP of 3.53, 27 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [(1S)-1-(chloromethyl)-3-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indole-2-carbonyl]-9-methyl-1,2-dihydrobenzo[e]indol-5-yl] sulfate is sourced from PubChem (CID 162496001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).