(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid

C57H61N5O12S — CID 167531584

About (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid

(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid (PubChem CID 167531584) has the molecular formula C57H61N5O12S and a molecular weight of 1040.20 g/mol. Its IUPAC name is (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid.

Molecular Properties

• Compound Name: (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid
• PubChem CID: 167531584
• Molecular Formula: C57H61N5O12S
• Molecular Weight: 1040.20 g/mol
• Exact Mass: 1039.40
• IUPAC Name: (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid
• SMILES: CNC(=O)CCCCC(=O)NCC(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1
• InChI: InChI=1S/C57H61N5O12S/c1-33-20-44-40(28-52(75(69,70)71)48-25-39-12-6-8-14-47(39)62(48)57(44)68)27-49(33)73-31-35-21-36(23-41(22-35)60-55(66)34(2)19-43(63)30-59-54(65)16-10-9-15-53(64)58-3)32-74-51-26-37-17-18-42-24-38-11-5-7-13-46(38)61(42)56(67)45(37)29-50(51)72-4/h5-8,11-14,20-23,26-27,29,34,42,48,52H,9-10,15-19,24-25,28,30-32H2,1-4H3,(H,58,64)(H,59,65)(H,60,66)(H,69,70,71)/t34-,42-,48+,52?/m1/s1
• InChIKey: AAUCYWNIBNIIER-KREZXBBJSA-N
• XLogP: 7.02
• TPSA: 227.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.20
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid?

The IUPAC name of (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid (CID 167531584) is (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid.

What is the SMILES notation for (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid?

The canonical SMILES for (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid is CNC(=O)CCCCC(=O)NCC(=O)C[C@@H](C)C(=O)Nc1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2C(S(=O)(=O)O)C3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2CC3)c1.

What is the InChIKey of (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid?

The InChIKey is AAUCYWNIBNIIER-KREZXBBJSA-N. The full InChI is InChI=1S/C57H61N5O12S/c1-33-20-44-40(28-52(75(69,70)71)48-25-39-12-6-8-14-47(39)62(48)57(44)68)27-49(33)73-31-35-21-36(23-41(22-35)60-55(66)34(2)19-43(63)30-59-54(65)16-10-9-15-53(64)58-3)32-74-51-26-37-17-18-42-24-38-11-5-7-13-46(38)61(42)56(67)45(37)29-50(51)72-4/h5-8,11-14,20-23,26-27,29,34,42,48,52H,9-10,15-19,24-25,28,30-32H2,1-4H3,(H,58,64)(H,59,65)(H,60,66)(H,69,70,71)/t34-,42-,48+,52?/m1/s1.

What are the key properties of (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid?

(12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid has a molecular weight of 1040.20 g/mol, XLogP of 7.02, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R)-2-methyl-5-[[6-(methylamino)-6-oxohexanoyl]amino]-4-oxopentanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid is sourced from PubChem (CID 167531584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).