methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate — IUPAC name, SMILES, InChIKey & properties

Name: methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate

methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate (PubChem CID 157269401) has the molecular formula C64H73N5O13S3 and a molecular weight of 1216.51 g/mol. Its IUPAC name is methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate.

Molecular Properties

Compound Name	methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
PubChem CID	157269401
Molecular Formula	C64H73N5O13S3
Molecular Weight	1216.51 g/mol
Exact Mass	1215.44
IUPAC Name	methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
SMILES	CNC(=O)C(CCSSC(C)(C)CCC(=O)CCC(=O)NCC(=O)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC
InChI	InChI=1S/C64H73N5O13S3/c1-39-27-51-42(15-17-47-31-44-11-7-9-13-53(44)68(47)62(51)75)33-55(39)81-37-40-28-41(38-82-57-34-43-16-18-48-32-45-12-8-10-14-54(45)69(48)63(76)52(43)35-56(57)79-5)30-46(29-40)67-60(73)22-20-50(71)36-66-59(72)21-19-49(70)23-25-64(2,3)84-83-26-24-58(61(74)65-4)85(77,78)80-6/h7-14,27-30,33-35,47-48,58H,15-26,31-32,36-38H2,1-6H3,(H,65,74)(H,66,72)(H,67,73)/t47-,48-,58?/m1/s1
InChIKey	YBLWIYKRFRTPNO-NVZYVFAYSA-N
XLogP	9.37
TPSA	233.12 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	27
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.51
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?

The IUPAC name of methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate (CID 157269401) is methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate.

What is the SMILES notation for methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?

The canonical SMILES for methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate is CNC(=O)C(CCSSC(C)(C)CCC(=O)CCC(=O)NCC(=O)CCC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1)S(=O)(=O)OC.

What is the InChIKey of methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?

The InChIKey is YBLWIYKRFRTPNO-NVZYVFAYSA-N. The full InChI is InChI=1S/C64H73N5O13S3/c1-39-27-51-42(15-17-47-31-44-11-7-9-13-53(44)68(47)62(51)75)33-55(39)81-37-40-28-41(38-82-57-34-43-16-18-48-32-45-12-8-10-14-54(45)69(48)63(76)52(43)35-56(57)79-5)30-46(29-40)67-60(73)22-20-50(71)36-66-59(72)21-19-49(70)23-25-64(2,3)84-83-26-24-58(61(74)65-4)85(77,78)80-6/h7-14,27-30,33-35,47-48,58H,15-26,31-32,36-38H2,1-6H3,(H,65,74)(H,66,72)(H,67,73)/t47-,48-,58?/m1/s1.

What are the key properties of methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate?

Where does this data come from?

All data for methyl 4-[[8-[[5-[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate is sourced from PubChem (CID 157269401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).