N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide

C49H51N5O8S — CID 118920830

About N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide

N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide (PubChem CID 118920830) has the molecular formula C49H51N5O8S and a molecular weight of 870.04 g/mol. Its IUPAC name is N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide.

Molecular Properties

• Compound Name: N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide
• PubChem CID: 118920830
• Molecular Formula: C49H51N5O8S
• Molecular Weight: 870.04 g/mol
• Exact Mass: 869.35
• IUPAC Name: N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide
• SMILES: COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)N4)cc(N(C)C(=O)CCC(C)(C)S)c1)NC[C@@H]1Cc3ccccc3N1C2=O
• InChI: InChI=1S/C49H51N5O8S/c1-49(2,63)15-14-45(55)52(3)32-17-28(26-61-43-23-36-34(21-41(43)59-4)47(57)53-33(25-50-36)19-30-10-6-8-12-38(30)53)16-29(18-32)27-62-44-24-37-35(22-42(44)60-5)48(58)54-39-13-9-7-11-31(39)20-40(54)46(56)51-37/h6-13,16-18,21-24,33,40,46,50-51,56,63H,14-15,19-20,25-27H2,1-5H3/t33-,40-,46?/m0/s1
• InChIKey: PBAYJNJGARJBAN-WEEOMLMHSA-N
• XLogP: 7.63
• TPSA: 142.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.04
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide?

The IUPAC name of N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide (CID 118920830) is N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide.

What is the SMILES notation for N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide?

The canonical SMILES for N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide is COc1cc2c(cc1OCc1cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C(O)N4)cc(N(C)C(=O)CCC(C)(C)S)c1)NC[C@@H]1Cc3ccccc3N1C2=O.

What is the InChIKey of N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide?

The InChIKey is PBAYJNJGARJBAN-WEEOMLMHSA-N. The full InChI is InChI=1S/C49H51N5O8S/c1-49(2,63)15-14-45(55)52(3)32-17-28(26-61-43-23-36-34(21-41(43)59-4)47(57)53-33(25-50-36)19-30-10-6-8-12-38(30)53)16-29(18-32)27-62-44-24-37-35(22-42(44)60-5)48(58)54-39-13-9-7-11-31(39)20-40(54)46(56)51-37/h6-13,16-18,21-24,33,40,46,50-51,56,63H,14-15,19-20,25-27H2,1-5H3/t33-,40-,46?/m0/s1.

What are the key properties of N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide?

N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide has a molecular weight of 870.04 g/mol, XLogP of 7.63, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(12aS)-12-hydroxy-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-N,4-dimethyl-4-sulfanylpentanamide is sourced from PubChem (CID 118920830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).