2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

C39H48N4O6 — CID 166554360

About 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166554360) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

• Compound Name: 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• PubChem CID: 166554360
• Molecular Formula: C39H48N4O6
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.36
• IUPAC Name: 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
• SMILES: CNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2ccccc2)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21
• InChI: InChI=1S/C39H48N4O6/c1-26(2)49-34-19-18-29(21-35(34)48-4)39(47)43-23-30-22-42(36(44)20-28-14-9-6-10-15-28)25-32(31(30)24-43)37(45)41-33(38(46)40-3)17-11-16-27-12-7-5-8-13-27/h5-10,12-15,18-19,21,26,30-33H,11,16-17,20,22-25H2,1-4H3,(H,40,46)(H,41,45)/t30?,31?,32?,33-/m0/s1
• InChIKey: VEQSFANQPXYZBS-FPOPRHALSA-N
• XLogP: 4.13
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The IUPAC name of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166554360) is 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

What is the SMILES notation for 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The canonical SMILES for 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)[C@H](CCCc1ccccc1)NC(=O)C1CN(C(=O)Cc2ccccc2)CC2CN(C(=O)c3ccc(OC(C)C)c(OC)c3)CC21.

What is the InChIKey of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

The InChIKey is VEQSFANQPXYZBS-FPOPRHALSA-N. The full InChI is InChI=1S/C39H48N4O6/c1-26(2)49-34-19-18-29(21-35(34)48-4)39(47)43-23-30-22-42(36(44)20-28-14-9-6-10-15-28)25-32(31(30)24-43)37(45)41-33(38(46)40-3)17-11-16-27-12-7-5-8-13-27/h5-10,12-15,18-19,21,26,30-33H,11,16-17,20,22-25H2,1-4H3,(H,40,46)(H,41,45)/t30?,31?,32?,33-/m0/s1.

What are the key properties of 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?

2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 668.84 g/mol, XLogP of 4.13, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methoxy-4-propan-2-yloxybenzoyl)-N-[(2S)-1-(methylamino)-1-oxo-5-phenylpentan-2-yl]-5-(2-phenylacetyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166554360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).