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

C62H71N7O15S3 — CID 159146485

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

methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate (PubChem CID 159146485) has the molecular formula C62H71N7O15S3 and a molecular weight of 1250.48 g/mol. Its IUPAC name is methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate.

Molecular Properties

• Compound Name: methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
• PubChem CID: 159146485
• Molecular Formula: C62H71N7O15S3
• Molecular Weight: 1250.48 g/mol
• Exact Mass: 1249.42
• IUPAC Name: methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
• SMILES: CNC(=O)C(CCSSC(C)(C)CCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1)S(=O)(=O)OC
• InChI: InChI=1S/C62H71N7O15S3/c1-62(2,86-85-20-18-54(59(75)63-3)87(78,79)82-6)19-17-55(71)64-31-56(72)65-32-57(73)66-33-58(74)67-42-22-36(34-83-52-27-38-15-16-43-24-39-11-7-9-13-46(39)68(43)60(76)44(38)29-50(52)80-4)21-37(23-42)35-84-53-28-41-26-49(70)48-25-40-12-8-10-14-47(40)69(48)61(77)45(41)30-51(53)81-5/h7-14,21-23,27-30,43,48-49,54,70H,15-20,24-26,31-35H2,1-6H3,(H,63,75)(H,64,71)(H,65,72)(H,66,73)(H,67,74)/t43-,48+,49?,54?/m1/s1
• InChIKey: KLHIBJQOIZZEEU-JWLQXDPBSA-N
• XLogP: 5.58
• TPSA: 286.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1250.48
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	6
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate (CID 159146485) is methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate.

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

The canonical SMILES for methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate is CNC(=O)C(CCSSC(C)(C)CCC(=O)NCC(=O)NCC(=O)NCC(=O)Nc1cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(O)C3)c1)S(=O)(=O)OC.

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

The InChIKey is KLHIBJQOIZZEEU-JWLQXDPBSA-N. The full InChI is InChI=1S/C62H71N7O15S3/c1-62(2,86-85-20-18-54(59(75)63-3)87(78,79)82-6)19-17-55(71)64-31-56(72)65-32-57(73)66-33-58(74)67-42-22-36(34-83-52-27-38-15-16-43-24-39-11-7-9-13-46(39)68(43)60(76)44(38)29-50(52)80-4)21-37(23-42)35-84-53-28-41-26-49(70)48-25-40-12-8-10-14-47(40)69(48)61(77)45(41)30-51(53)81-5/h7-14,21-23,27-30,43,48-49,54,70H,15-20,24-26,31-35H2,1-6H3,(H,63,75)(H,64,71)(H,65,72)(H,66,73)(H,67,74)/t43-,48+,49?,54?/m1/s1.

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

methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate has a molecular weight of 1250.48 g/mol, XLogP of 5.58, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[5-[[2-[[2-[[2-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate is sourced from PubChem (CID 159146485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).