N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide

C55H60N4O9S — CID 152793386

About N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide (PubChem CID 152793386) has the molecular formula C55H60N4O9S and a molecular weight of 953.17 g/mol. Its IUPAC name is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide.

Molecular Properties

• Compound Name: N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide
• PubChem CID: 152793386
• Molecular Formula: C55H60N4O9S
• Molecular Weight: 953.17 g/mol
• Exact Mass: 952.41
• IUPAC Name: N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide
• SMILES: COCCOCCOCCC(=O)N(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1
• InChI: InChI=1S/C55H60N4O9S/c1-35-22-44-38(14-15-41-26-39-10-6-8-12-47(39)58(41)53(44)61)28-49(35)67-32-36-23-37(25-42(24-36)57(34-55(2,3)69)52(60)16-17-65-20-21-66-19-18-63-4)33-68-51-30-46-45(29-50(51)64-5)54(62)59-43(31-56-46)27-40-11-7-9-13-48(40)59/h6-13,22-25,28-31,41,43,69H,14-21,26-27,32-34H2,1-5H3/t41-,43+/m1/s1
• InChIKey: SIPCKWFNHHZZDO-VROXBXNJSA-N
• XLogP: 9.08
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.17
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide?

The IUPAC name of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide (CID 152793386) is N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide.

What is the SMILES notation for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide?

The canonical SMILES for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide is COCCOCCOCCC(=O)N(CC(C)(C)S)c1cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CC3)cc(COc2cc3c(cc2OC)C(=O)N2c4ccccc4C[C@H]2C=N3)c1.

What is the InChIKey of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide?

The InChIKey is SIPCKWFNHHZZDO-VROXBXNJSA-N. The full InChI is InChI=1S/C55H60N4O9S/c1-35-22-44-38(14-15-41-26-39-10-6-8-12-47(39)58(41)53(44)61)28-49(35)67-32-36-23-37(25-42(24-36)57(34-55(2,3)69)52(60)16-17-65-20-21-66-19-18-63-4)33-68-51-30-46-45(29-50(51)64-5)54(62)59-43(31-56-46)27-40-11-7-9-13-48(40)59/h6-13,22-25,28-31,41,43,69H,14-21,26-27,32-34H2,1-5H3/t41-,43+/m1/s1.

What are the key properties of N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide?

N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide has a molecular weight of 953.17 g/mol, XLogP of 9.08, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-3-[2-(2-methoxyethoxy)ethoxy]-N-(2-methyl-2-sulfanylpropyl)propanamide is sourced from PubChem (CID 152793386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).