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

C61H73N5O11S3 — CID 162269472

About 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

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 (PubChem CID 162269472) has the molecular formula C61H73N5O11S3 and a molecular weight of 1148.48 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162269472
• Molecular Formula: C61H73N5O11S3
• Molecular Weight: 1148.48 g/mol
• Exact Mass: 1147.45
• IUPAC Name: 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
• SMILES: CCNOCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC
• InChI: InChI=1S/C61H73N5O11S3/c1-8-62-77-25-14-13-19-53(67)57(80(71,72)74-7)23-26-78-79-61(3,4)24-22-58(68)63-45-29-40(37-75-54-35-52-49(27-39(54)2)60(70)66-47(36-64(52)5)32-44-16-10-12-18-51(44)66)28-41(30-45)38-76-56-33-42-20-21-46-31-43-15-9-11-17-50(43)65(46)59(69)48(42)34-55(56)73-6/h9-12,15-18,27-30,33-35,46-47,57,62H,8,13-14,19-26,31-32,36-38H2,1-7H3,(H,63,68)/t46-,47+,57?/m1/s1
• InChIKey: LDWGTHYNWJEWSE-TVEWYJKJSA-N
• XLogP: 10.59
• TPSA: 182.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.48
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCNOCCCCC(=O)C(CCSSC(C)(C)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.

What is the InChIKey of 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?

The InChIKey is LDWGTHYNWJEWSE-TVEWYJKJSA-N. The full InChI is InChI=1S/C61H73N5O11S3/c1-8-62-77-25-14-13-19-53(67)57(80(71,72)74-7)23-26-78-79-61(3,4)24-22-58(68)63-45-29-40(37-75-54-35-52-49(27-39(54)2)60(70)66-47(36-64(52)5)32-44-16-10-12-18-51(44)66)28-41(30-45)38-76-56-33-42-20-21-46-31-43-15-9-11-17-50(43)65(46)59(69)48(42)34-55(56)73-6/h9-12,15-18,27-30,33-35,46-47,57,62H,8,13-14,19-26,31-32,36-38H2,1-7H3,(H,63,68)/t46-,47+,57?/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 1148.48 g/mol, XLogP of 10.59, 26 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 162269472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).