4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid — IUPAC name, SMILES, InChIKey & properties

Name: 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid

4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid (PubChem CID 159359577) has the molecular formula C63H71N5O14S3 and a molecular weight of 1218.48 g/mol. Its IUPAC name is 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name	4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid
PubChem CID	159359577
Molecular Formula	C63H71N5O14S3
Molecular Weight	1218.48 g/mol
Exact Mass	1217.42
IUPAC Name	4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid
SMILES	C=C1CCC(=O)N1OC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1)S(=O)(=O)O
InChI	InChI=1S/C63H71N5O14S3/c1-40-27-50-44(16-17-47-31-45-11-7-9-13-53(45)66(47)60(50)70)33-55(40)80-37-42-28-43(38-81-57-35-52-51(34-56(57)77-6)61(71)67-49(36-64-52)32-46-12-8-10-14-54(46)67)30-48(29-42)65(20-21-78-24-25-79-23-22-76-5)39-63(3,4)84-83-26-19-58(85(73,74)75)62(72)82-68-41(2)15-18-59(68)69/h7-14,27-30,33-36,47,49,58H,2,15-26,31-32,37-39H2,1,3-6H3,(H,73,74,75)/t47-,49+,58?/m1/s1
InChIKey	RVIIJTXTVSGMOP-ILZHBCHTSA-N
XLogP	9.85
TPSA	212.58 Å²
H-Bond Donors	1
H-Bond Acceptors	17
Rotatable Bonds	27
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.48
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid?

The IUPAC name of 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid (CID 159359577) is 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid.

What is the SMILES notation for 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid?

The canonical SMILES for 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid is C=C1CCC(=O)N1OC(=O)C(CCSSC(C)(C)CN(CCOCCOCCOC)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1)S(=O)(=O)O.

What is the InChIKey of 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid?

The InChIKey is RVIIJTXTVSGMOP-ILZHBCHTSA-N. The full InChI is InChI=1S/C63H71N5O14S3/c1-40-27-50-44(16-17-47-31-45-11-7-9-13-53(45)66(47)60(50)70)33-55(40)80-37-42-28-43(38-81-57-35-52-51(34-56(57)77-6)61(71)67-49(36-64-52)32-46-12-8-10-14-54(46)67)30-48(29-42)65(20-21-78-24-25-79-23-22-76-5)39-63(3,4)84-83-26-19-58(85(73,74)75)62(72)82-68-41(2)15-18-59(68)69/h7-14,27-30,33-36,47,49,58H,2,15-26,31-32,37-39H2,1,3-6H3,(H,73,74,75)/t47-,49+,58?/m1/s1.

What are the key properties of 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid?

Where does this data come from?

All data for 4-[[1-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-1-(2-methylidene-5-oxopyrrolidin-1-yl)oxy-1-oxobutane-2-sulfonic acid is sourced from PubChem (CID 159359577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).