(2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide

C27H29N3O5 — CID 159577586

About (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide

(2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide (PubChem CID 159577586) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide
• PubChem CID: 159577586
• Molecular Formula: C27H29N3O5
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.21
• IUPAC Name: (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide
• SMILES: CCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(NC(=O)[C@H](C)CC(C)=O)cc3)C[C@H]1C=N2
• InChI: InChI=1S/C27H29N3O5/c1-5-35-25-13-23-22(12-24(25)34-4)27(33)30-15-19(11-21(30)14-28-23)18-6-8-20(9-7-18)29-26(32)16(2)10-17(3)31/h6-9,12-16,21H,5,10-11H2,1-4H3,(H,29,32)/t16-,21+/m1/s1
• InChIKey: GZPCXXVIHGVFFU-IERDGZPVSA-N
• XLogP: 4.62
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide?

The IUPAC name of (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide (CID 159577586) is (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide.

What is the SMILES notation for (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide?

The canonical SMILES for (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide is CCOc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(NC(=O)[C@H](C)CC(C)=O)cc3)C[C@H]1C=N2.

What is the InChIKey of (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide?

The InChIKey is GZPCXXVIHGVFFU-IERDGZPVSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-5-35-25-13-23-22(12-24(25)34-4)27(33)30-15-19(11-21(30)14-28-23)18-6-8-20(9-7-18)29-26(32)16(2)10-17(3)31/h6-9,12-16,21H,5,10-11H2,1-4H3,(H,29,32)/t16-,21+/m1/s1.

What are the key properties of (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide?

(2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide has a molecular weight of 475.55 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-[(6aS)-3-ethoxy-2-methoxy-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl]phenyl]-2-methyl-4-oxopentanamide is sourced from PubChem (CID 159577586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).