(4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide

C48H49N5O7S — CID 121458885

About (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide

(4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide (PubChem CID 121458885) has the molecular formula C48H49N5O7S and a molecular weight of 840.01 g/mol. Its IUPAC name is (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide.

Molecular Properties

• Compound Name: (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide
• PubChem CID: 121458885
• Molecular Formula: C48H49N5O7S
• Molecular Weight: 840.01 g/mol
• Exact Mass: 839.34
• IUPAC Name: (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide
• SMILES: CNc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CC[C@@H](C)SC)c2)c(OC)cc1C(=O)N1CCc2ccccc21
• InChI: InChI=1S/C48H49N5O7S/c1-29(61-5)14-15-46(54)51-34-19-30(27-59-44-24-38(49-2)36(22-42(44)57-3)47(55)52-17-16-32-10-6-8-12-40(32)52)18-31(20-34)28-60-45-25-39-37(23-43(45)58-4)48(56)53-35(26-50-39)21-33-11-7-9-13-41(33)53/h6-13,18-20,22-26,29,35,49H,14-17,21,27-28H2,1-5H3,(H,51,54)/t29-,35+/m1/s1
• InChIKey: DOFVWUDETNHEFA-UYHPJTEGSA-N
• XLogP: 8.86
• TPSA: 131.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.01
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide?

The IUPAC name of (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide (CID 121458885) is (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide.

What is the SMILES notation for (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide?

The canonical SMILES for (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide is CNc1cc(OCc2cc(COc3cc4c(cc3OC)C(=O)N3c5ccccc5C[C@H]3C=N4)cc(NC(=O)CC[C@@H](C)SC)c2)c(OC)cc1C(=O)N1CCc2ccccc21.

What is the InChIKey of (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide?

The InChIKey is DOFVWUDETNHEFA-UYHPJTEGSA-N. The full InChI is InChI=1S/C48H49N5O7S/c1-29(61-5)14-15-46(54)51-34-19-30(27-59-44-24-38(49-2)36(22-42(44)57-3)47(55)52-17-16-32-10-6-8-12-40(32)52)18-31(20-34)28-60-45-25-39-37(23-43(45)58-4)48(56)53-35(26-50-39)21-33-11-7-9-13-41(33)53/h6-13,18-20,22-26,29,35,49H,14-17,21,27-28H2,1-5H3,(H,51,54)/t29-,35+/m1/s1.

What are the key properties of (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide?

(4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide has a molecular weight of 840.01 g/mol, XLogP of 8.86, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[4-(2,3-dihydroindole-1-carbonyl)-2-methoxy-5-(methylamino)phenoxy]methyl]phenyl]-4-methylsulfanylpentanamide is sourced from PubChem (CID 121458885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).