6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C28H39N5O6 — CID 77246787

About 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 77246787) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 77246787
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(C(=O)NCC4CCC(=O)O4)c3)N2C1=O
• InChI: InChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-22-9-4-3-8-20-10-12-23(33(20)28(22)38)27(37)30-15-18-6-5-7-19(14-18)26(36)31-16-21-11-13-24(34)39-21/h5-7,14,17,20-23,29H,3-4,8-13,15-16H2,1-2H3,(H,30,37)(H,31,36)(H,32,35)
• InChIKey: RCHZZLBFGFNNGU-UHFFFAOYSA-N
• XLogP: 0.76
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The IUPAC name of 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 77246787) is 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

What is the SMILES notation for 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CNC(C)C(=O)NC1CCCCC2CCC(C(=O)NCc3cccc(C(=O)NCC4CCC(=O)O4)c3)N2C1=O.

What is the InChIKey of 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The InChIKey is RCHZZLBFGFNNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-22-9-4-3-8-20-10-12-23(33(20)28(22)38)27(37)30-15-18-6-5-7-19(14-18)26(36)31-16-21-11-13-24(34)39-21/h5-7,14,17,20-23,29H,3-4,8-13,15-16H2,1-2H3,(H,30,37)(H,31,36)(H,32,35).

What are the key properties of 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 0.76, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[(5-oxooxolan-2-yl)methylcarbamoyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 77246787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).