methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate

C61H71N5O10S2 — CID 162288203

IUPACmethyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate
SMILESCCCOCC(=O)CC(CSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1)C(=O)OC
InChIInChI=1S/C61H71N5O10S2/c1-8-19-74-36-49(67)26-45(60(71)73-7)37-77-78-61(3,4)18-17-57(68)63-46-22-39(34-75-54-29-53-51(20-38(54)2)59(70)66-32-44-16-12-10-14-42(44)25-48(66)33-64(53)5)21-40(23-46)35-76-56-28-52-50(27-55(56)72-6)58(69)65-31-43-15-11-9-13-41(43)24-47(65)30-62-52/h9-16,20-23,27-29,45,47-48,62H,8,17-19,24-26,30-37H2,1-7H3,(H,63,68)/t45?,47-,48-/m0/s1
InChIKeyWMYWPMJQQZBWCY-OMIXKOKTSA-N
MW1098.40 g/mol
LogP10.22
Rot. Bonds22

About methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate

methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate (PubChem CID 162288203) has the molecular formula C61H71N5O10S2 and a molecular weight of 1098.40 g/mol. Its IUPAC name is methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate.

Molecular Properties

Compound Namemethyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate
PubChem CID162288203
Molecular FormulaC61H71N5O10S2
Molecular Weight1098.40 g/mol
Exact Mass1097.46
IUPAC Namemethyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate
SMILESCCCOCC(=O)CC(CSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1)C(=O)OC
InChIInChI=1S/C61H71N5O10S2/c1-8-19-74-36-49(67)26-45(60(71)73-7)37-77-78-61(3,4)18-17-57(68)63-46-22-39(34-75-54-29-53-51(20-38(54)2)59(70)66-32-44-16-12-10-14-42(44)25-48(66)33-64(53)5)21-40(23-46)35-76-56-28-52-50(27-55(56)72-6)58(69)65-31-43-15-11-9-13-41(43)24-47(65)30-62-52/h9-16,20-23,27-29,45,47-48,62H,8,17-19,24-26,30-37H2,1-7H3,(H,63,68)/t45?,47-,48-/m0/s1
InChIKeyWMYWPMJQQZBWCY-OMIXKOKTSA-N
XLogP10.22
TPSA165.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001098.40
LogP ≤ 510.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate with MolForge

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Related Compounds

methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-5-methoxy-4-oxopentanoate
CID 162294378
N-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]phenyl]-4-[[9-(ethylideneamino)-4-oxononyl]disulfanyl]-4-methylpentanamide
CID 162288277
methyl 5-[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(ethylideneamino)-2-oxopentane-3-sulfonate
CID 162288197
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide
CID 162288567
(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[8-(ethylideneamino)oxy-4-oxooctyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 162288297
1-[7-[[1-[3-[[(6aS)-2-methoxy-5-methyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methyl-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxoheptyl]-3-methylsulfanylpyrrolidine-2,5-dione
CID 162294126
(6aS)-3-[[3-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[5-(ethylideneamino)-4-oxopentyl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]methoxy]-2,5-dimethyl-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-14-one
CID 162288233
3-[[5-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-2-[[2-(ethylaminooxy)acetyl]amino]propanoic acid
CID 147566006
methyl 4-[[8-[[5-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
CID 162288663
methyl 1-[[5-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-8-(ethylaminooxy)-4-oxooctane-3-sulfonate
CID 162269472
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[5-(ethylideneamino)-3-methylsulfonyl-4-oxopentyl]disulfanyl]-4-methylpentanamide
CID 162288189
4-[(5-amino-5-oxopentan-2-yl)disulfanyl]-N-[2-[[2-[[2-[3-[[(12R)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-4-methylpentanamide
CID 145028666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate?
The IUPAC name of methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate (CID 162288203) is methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate.
What is the SMILES notation for methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate?
The canonical SMILES for methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate is CCCOCC(=O)CC(CSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2Cc4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2Cc4ccccc4C[C@H]2CN3)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate?
The InChIKey is WMYWPMJQQZBWCY-OMIXKOKTSA-N. The full InChI is InChI=1S/C61H71N5O10S2/c1-8-19-74-36-49(67)26-45(60(71)73-7)37-77-78-61(3,4)18-17-57(68)63-46-22-39(34-75-54-29-53-51(20-38(54)2)59(70)66-32-44-16-12-10-14-42(44)25-48(66)33-64(53)5)21-40(23-46)35-76-56-28-52-50(27-55(56)72-6)58(69)65-31-43-15-11-9-13-41(43)24-47(65)30-62-52/h9-16,20-23,27-29,45,47-48,62H,8,17-19,24-26,30-37H2,1-7H3,(H,63,68)/t45?,47-,48-/m0/s1.
What are the key properties of methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate?
methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate has a molecular weight of 1098.40 g/mol, XLogP of 10.22, 22 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-[3-[[(6aS)-2,5-dimethyl-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-[[(6aS)-2-methoxy-14-oxo-6,6a,7,12-tetrahydro-5H-isoquinolino[3,2-c][1,4]benzodiazepin-3-yl]oxymethyl]anilino]-2-methyl-5-oxopentan-2-yl]disulfanyl]methyl]-4-oxo-5-propoxypentanoate is sourced from PubChem (CID 162288203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).