[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid

C56H62N4O13S4 — CID 161140836

About [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid

[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid (PubChem CID 161140836) has the molecular formula C56H62N4O13S4 and a molecular weight of 1127.39 g/mol. Its IUPAC name is [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid.

Molecular Properties

• Compound Name: [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid
• PubChem CID: 161140836
• Molecular Formula: C56H62N4O13S4
• Molecular Weight: 1127.39 g/mol
• Exact Mass: 1126.32
• IUPAC Name: [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid
• SMILES: CNC(=O)CCCSSC(C)(C)CC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(CS(=O)(=O)O)C3)c1
• InChI: InChI=1S/C56H62N4O13S4/c1-33-18-42-39(27-51(77(68,69)71-6)47-24-37-13-8-10-15-45(37)60(47)54(42)63)25-48(33)72-30-34-19-35(21-41(20-34)58-53(62)29-56(2,3)75-74-17-11-16-52(61)57-4)31-73-50-26-38-22-40(32-76(65,66)67)46-23-36-12-7-9-14-44(36)59(46)55(64)43(38)28-49(50)70-5/h7-10,12-15,18-21,25-26,28,40,46-47,51H,11,16-17,22-24,27,29-32H2,1-6H3,(H,57,61)(H,58,62)(H,65,66,67)/t40?,46-,47-,51?/m0/s1
• InChIKey: KJPUQUIHTJCAIP-QHJMNDONSA-N
• XLogP: 8.28
• TPSA: 224.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1127.39
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid?

The IUPAC name of [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid (CID 161140836) is [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid.

What is the SMILES notation for [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid?

The canonical SMILES for [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid is CNC(=O)CCCSSC(C)(C)CC(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)OC)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C(CS(=O)(=O)O)C3)c1.

What is the InChIKey of [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid?

The InChIKey is KJPUQUIHTJCAIP-QHJMNDONSA-N. The full InChI is InChI=1S/C56H62N4O13S4/c1-33-18-42-39(27-51(77(68,69)71-6)47-24-37-13-8-10-15-45(37)60(47)54(42)63)25-48(33)72-30-34-19-35(21-41(20-34)58-53(62)29-56(2,3)75-74-17-11-16-52(61)57-4)31-73-50-26-38-22-40(32-76(65,66)67)46-23-36-12-7-9-14-44(36)59(46)55(64)43(38)28-49(50)70-5/h7-10,12-15,18-21,25-26,28,40,46-47,51H,11,16-17,22-24,27,29-32H2,1-6H3,(H,57,61)(H,58,62)(H,65,66,67)/t40?,46-,47-,51?/m0/s1.

What are the key properties of [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid?

[(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid has a molecular weight of 1127.39 g/mol, XLogP of 8.28, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(12aS)-9-[[3-[[(12aS)-12-methoxysulfonyl-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[3-methyl-3-[[4-(methylamino)-4-oxobutyl]disulfanyl]butanoyl]amino]phenyl]methoxy]-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-12-yl]methanesulfonic acid is sourced from PubChem (CID 161140836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).