N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide

C48H47N3O7S — CID 157449376

IUPACN-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide

SMILESCOc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(O)C4)cc(NC(=O)CCCS)c1)CC[C@@H]1Cc3ccccc3N1C2=O

InChIInChI=1S/C48H47N3O7S/c1-28-16-37-34(22-42(52)41-21-33-9-4-6-11-40(33)51(41)48(37)55)24-43(28)57-26-29-17-30(19-35(18-29)49-46(53)12-7-15-59)27-58-45-23-31-13-14-36-20-32-8-3-5-10-39(32)50(36)47(54)38(31)25-44(45)56-2/h3-6,8-11,16-19,23-25,36,41-42,52,59H,7,12-15,20-22,26-27H2,1-2H3,(H,49,53)/t36-,41+,42?/m1/s1

InChIKeyVGKRUCRBTZYTHN-DXSUWKLTSA-N

MW809.98 g/mol

LogP7.82

Rot. Bonds11

About N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide

N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide (PubChem CID 157449376) has the molecular formula C48H47N3O7S and a molecular weight of 809.98 g/mol. Its IUPAC name is N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide.

Molecular Properties

Compound Name	N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide
PubChem CID	157449376
Molecular Formula	C48H47N3O7S
Molecular Weight	809.98 g/mol
Exact Mass	809.31
IUPAC Name	N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide
SMILES	COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(O)C4)cc(NC(=O)CCCS)c1)CC[C@@H]1Cc3ccccc3N1C2=O
InChI	InChI=1S/C48H47N3O7S/c1-28-16-37-34(22-42(52)41-21-33-9-4-6-11-40(33)51(41)48(37)55)24-43(28)57-26-29-17-30(19-35(18-29)49-46(53)12-7-15-59)27-58-45-23-31-13-14-36-20-32-8-3-5-10-39(32)50(36)47(54)38(31)25-44(45)56-2/h3-6,8-11,16-19,23-25,36,41-42,52,59H,7,12-15,20-22,26-27H2,1-2H3,(H,49,53)/t36-,41+,42?/m1/s1
InChIKey	VGKRUCRBTZYTHN-DXSUWKLTSA-N
XLogP	7.82
TPSA	117.64 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	59
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.98
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide?

The IUPAC name of N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide (CID 157449376) is N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide.

What is the SMILES notation for N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide?

The canonical SMILES for N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3C)C(=O)N3c5ccccc5C[C@H]3C(O)C4)cc(NC(=O)CCCS)c1)CC[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide?

The InChIKey is VGKRUCRBTZYTHN-DXSUWKLTSA-N. The full InChI is InChI=1S/C48H47N3O7S/c1-28-16-37-34(22-42(52)41-21-33-9-4-6-11-40(33)51(41)48(37)55)24-43(28)57-26-29-17-30(19-35(18-29)49-46(53)12-7-15-59)27-58-45-23-31-13-14-36-20-32-8-3-5-10-39(32)50(36)47(54)38(31)25-44(45)56-2/h3-6,8-11,16-19,23-25,36,41-42,52,59H,7,12-15,20-22,26-27H2,1-2H3,(H,49,53)/t36-,41+,42?/m1/s1.

What are the key properties of N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide?

Where does this data come from?

All data for N-[3-[[(12aS)-12-hydroxy-8-methyl-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]phenyl]-4-sulfanylbutanamide is sourced from PubChem (CID 157449376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).