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

C57H62N4O11S2 — CID 159325449

About (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid (PubChem CID 159325449) has the molecular formula C57H62N4O11S2 and a molecular weight of 1043.27 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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid
• PubChem CID: 159325449
• Molecular Formula: C57H62N4O11S2
• Molecular Weight: 1043.27 g/mol
• Exact Mass: 1042.39
• 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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)O)C4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)S)c1)CC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C57H62N4O11S2/c1-32-19-43-40(28-52(74(67,68)69)47-25-39-12-8-10-14-46(39)61(47)56(43)66)27-49(32)71-30-35-21-36(23-41(22-35)59-54(64)33(2)20-48(62)34(3)58-53(63)17-18-57(4,5)73)31-72-51-26-37-15-16-42-24-38-11-7-9-13-45(38)60(42)55(65)44(37)29-50(51)70-6/h7-14,19,21-23,26-27,29,33-34,42,47,52,73H,15-18,20,24-25,28,30-31H2,1-6H3,(H,58,63)(H,59,64)(H,67,68,69)/t33-,34+,42-,47+,52?/m1/s1
• InChIKey: UJHPMEVSKXCXBH-ZTLSHKPVSA-N
• XLogP: 8.59
• TPSA: 197.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.27
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid (CID 159325449) is (12aS)-9-[[3-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-5-[[(2R,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(S(=O)(=O)O)C4)cc(NC(=O)[C@H](C)CC(=O)[C@H](C)NC(=O)CCC(C)(C)S)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]amino]phenyl]methoxy]-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepine-12-sulfonic acid?

The InChIKey is UJHPMEVSKXCXBH-ZTLSHKPVSA-N. The full InChI is InChI=1S/C57H62N4O11S2/c1-32-19-43-40(28-52(74(67,68)69)47-25-39-12-8-10-14-46(39)61(47)56(43)66)27-49(32)71-30-35-21-36(23-41(22-35)59-54(64)33(2)20-48(62)34(3)58-53(63)17-18-57(4,5)73)31-72-51-26-37-15-16-42-24-38-11-7-9-13-45(38)60(42)55(65)44(37)29-50(51)70-6/h7-14,19,21-23,26-27,29,33-34,42,47,52,73H,15-18,20,24-25,28,30-31H2,1-6H3,(H,58,63)(H,59,64)(H,67,68,69)/t33-,34+,42-,47+,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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]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 1043.27 g/mol, XLogP of 8.59, 17 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,5S)-2-methyl-5-[(4-methyl-4-sulfanylpentanoyl)amino]-4-oxohexanoyl]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 159325449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).