tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

C43H50ClN5O18S — CID 162776578

IUPACtert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)NCCOCCN=[N+]=[N-])cc2OS(=O)(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C43H50ClN5O18S/c1-23(50)59-22-35-37(60-24(2)51)38(61-25(3)52)39(62-26(4)53)41(64-35)63-32-13-12-27(40(54)46-14-16-58-17-15-47-48-45)18-34(32)67-68(56,57)66-33-19-31-36(30-11-9-8-10-29(30)33)28(20-44)21-49(31)42(55)65-43(5,6)7/h8-13,18-19,28,35,37-39,41H,14-17,20-22H2,1-7H3,(H,46,54)/t28-,35-,37+,38+,39-,41-/m1/s1
InChIKeyYNIMTEUOTHLHFK-IBNFKHJNSA-N
MW992.41 g/mol
LogP5.14
Rot. Bonds19

About tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 162776578) has the molecular formula C43H50ClN5O18S and a molecular weight of 992.41 g/mol. Its IUPAC name is tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID162776578
Molecular FormulaC43H50ClN5O18S
Molecular Weight992.41 g/mol
Exact Mass991.26
IUPAC Nametert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)NCCOCCN=[N+]=[N-])cc2OS(=O)(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C43H50ClN5O18S/c1-23(50)59-22-35-37(60-24(2)51)38(61-25(3)52)39(62-26(4)53)41(64-35)63-32-13-12-27(40(54)46-14-16-58-17-15-47-48-45)18-34(32)67-68(56,57)66-33-19-31-36(30-11-9-8-10-29(30)33)28(20-44)21-49(31)42(55)65-43(5,6)7/h8-13,18-19,28,35,37-39,41H,14-17,20-22H2,1-7H3,(H,46,54)/t28-,35-,37+,38+,39-,41-/m1/s1
InChIKeyYNIMTEUOTHLHFK-IBNFKHJNSA-N
XLogP5.14
TPSA292.89 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500992.41
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
CID 137477498
methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[[(1S)-1-(chloromethyl)-3-[6-[2-(4-hydroxyphenyl)-2-oxoethyl]imidazo[1,2-a]pyridine-2-carbonyl]-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]oxysulfonyloxy]phenoxy]oxan-2-yl]methyl acetate;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[(1S)-5-[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl-methylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indole-3-carbonyl]imidazo[1,2-a]pyridin-6-yl]acetyl]phenoxy]oxan-2-yl]methyl acetate
CID 163598864
[(2R,3S,4S,5S)-3,4,5-triacetyloxy-6-[2-[4-(bromomethyl)phenoxy]sulfonyloxy-4-(2-butoxyethylcarbamoyl)phenoxy]oxan-2-yl]methyl acetate
CID 165100053
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[2-[N-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-S-fluorosulfonimidoyl]oxyphenoxy]oxan-2-yl]methyl acetate
CID 162505313
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
CID 162776587
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[6-(3-azidopropylcarbamoyl)naphthalen-2-yl]oxyoxan-2-yl]methyl acetate
CID 122587871
[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[2-hydroxy-4-[2-[2-[2-[2-(methylideneamino)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenoxy]oxan-2-yl]methyl acetate
CID 163639341
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[4-[3-[2-(2-azidoethoxy)ethylamino]-3-oxopropyl]-2-formylphenoxy]oxan-2-yl]methyl acetate
CID 166891825
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(1S)-1-(chloromethyl)-3-[5-[[1-methyl-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]phenyl]carbamoyl]pyrrol-3-yl]amino]-5-oxopentanoyl]-1,2-dihydrobenzo[e]indol-5-yl]oxy]oxan-2-yl]methyl acetate
CID 171802170
[5-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] [3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl] sulfate;methane;[(2R,3S,4S,5R)-3,4,5-triacetyloxy-6-[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]-2-[3,5-bis[[(6aS)-2-methoxy-8-methylidene-11-oxo-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]phenoxy]sulfonyloxyphenoxy]oxan-2-yl]methyl acetate
CID 163593355
tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-7-(methylcarbamoyloxymethyl)-1-benzothiophen-4-yl]oxy]oxan-2-yl]methyl acetate
CID 174244917

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 162776578) is tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C(=O)NCCOCCN=[N+]=[N-])cc2OS(=O)(=O)Oc2cc3c(c4ccccc24)[C@H](CCl)CN3C(=O)OC(C)(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is YNIMTEUOTHLHFK-IBNFKHJNSA-N. The full InChI is InChI=1S/C43H50ClN5O18S/c1-23(50)59-22-35-37(60-24(2)51)38(61-25(3)52)39(62-26(4)53)41(64-35)63-32-13-12-27(40(54)46-14-16-58-17-15-47-48-45)18-34(32)67-68(56,57)66-33-19-31-36(30-11-9-8-10-29(30)33)28(20-44)21-49(31)42(55)65-43(5,6)7/h8-13,18-19,28,35,37-39,41H,14-17,20-22H2,1-7H3,(H,46,54)/t28-,35-,37+,38+,39-,41-/m1/s1.
What are the key properties of tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 992.41 g/mol, XLogP of 5.14, 19 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-[5-[2-(2-azidoethoxy)ethylcarbamoyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenoxy]sulfonyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 162776578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).