methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate

C50H51ClN6O18S — CID 168814933

IUPACmethyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Oc2ccc(C(=O)N(C)CCOCCN=[N+]=[N-])cc2OS(=O)(=O)c2cc3c(c4cc(OC)ccc24)[C@H](CCl)CN3C(=O)c2cc3cc(C(C)=O)ccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H51ClN6O18S/c1-25(58)29-8-12-36-31(18-29)19-37(54-36)48(63)57-24-32(23-51)42-35-21-33(67-6)10-11-34(35)41(22-38(42)57)76(65,66)75-40-20-30(47(62)56(5)15-17-69-16-14-53-55-52)9-13-39(40)73-50-46(72-28(4)61)44(71-27(3)60)43(70-26(2)59)45(74-50)49(64)68-7/h8-13,18-22,32,43-46,50,54H,14-17,23-24H2,1-7H3/t32-,43+,44+,45+,46-,50?/m1/s1
InChIKeyXSERQJPVZDPVCY-VMUILQNASA-N
MW1091.50 g/mol
LogP5.75
Rot. Bonds20

About methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate

methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate (PubChem CID 168814933) has the molecular formula C50H51ClN6O18S and a molecular weight of 1091.50 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate
PubChem CID168814933
Molecular FormulaC50H51ClN6O18S
Molecular Weight1091.50 g/mol
Exact Mass1090.27
IUPAC Namemethyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Oc2ccc(C(=O)N(C)CCOCCN=[N+]=[N-])cc2OS(=O)(=O)c2cc3c(c4cc(OC)ccc24)[C@H](CCl)CN3C(=O)c2cc3cc(C(C)=O)ccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C50H51ClN6O18S/c1-25(58)29-8-12-36-31(18-29)19-37(54-36)48(63)57-24-32(23-51)42-35-21-33(67-6)10-11-34(35)41(22-38(42)57)76(65,66)75-40-20-30(47(62)56(5)15-17-69-16-14-53-55-52)9-13-39(40)73-50-46(72-28(4)61)44(71-27(3)60)43(70-26(2)59)45(74-50)49(64)68-7/h8-13,18-22,32,43-46,50,54H,14-17,23-24H2,1-7H3/t32-,43+,44+,45+,46-,50?/m1/s1
InChIKeyXSERQJPVZDPVCY-VMUILQNASA-N
XLogP5.75
TPSA307.73 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.50
LogP ≤ 55.75
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 methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate (CID 168814933) is methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate is COC(=O)[C@H]1OC(Oc2ccc(C(=O)N(C)CCOCCN=[N+]=[N-])cc2OS(=O)(=O)c2cc3c(c4cc(OC)ccc24)[C@H](CCl)CN3C(=O)c2cc3cc(C(C)=O)ccc3[nH]2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate?
The InChIKey is XSERQJPVZDPVCY-VMUILQNASA-N. The full InChI is InChI=1S/C50H51ClN6O18S/c1-25(58)29-8-12-36-31(18-29)19-37(54-36)48(63)57-24-32(23-51)42-35-21-33(67-6)10-11-34(35)41(22-38(42)57)76(65,66)75-40-20-30(47(62)56(5)15-17-69-16-14-53-55-52)9-13-39(40)73-50-46(72-28(4)61)44(71-27(3)60)43(70-26(2)59)45(74-50)49(64)68-7/h8-13,18-22,32,43-46,50,54H,14-17,23-24H2,1-7H3/t32-,43+,44+,45+,46-,50?/m1/s1.
What are the key properties of methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate?
methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate has a molecular weight of 1091.50 g/mol, XLogP of 5.75, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-6-[2-[[(1S)-3-(5-acetyl-1H-indole-2-carbonyl)-1-(chloromethyl)-8-methoxy-1,2-dihydrobenzo[e]indol-5-yl]sulfonyloxy]-4-[2-(2-azidoethoxy)ethyl-methylcarbamoyl]phenoxy]-3,4,5-triacetyloxyoxane-2-carboxylate is sourced from PubChem (CID 168814933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).