(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

C28H39N5O6 — CID 66993255

About (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide

(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (PubChem CID 66993255) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• PubChem CID: 66993255
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
• SMILES: CNC(C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3cccc(CNC(=O)C4CCC(=O)O4)c3)N2C1=O
• InChI: InChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-21-9-4-3-8-20-10-11-22(33(20)28(21)38)26(36)30-15-18-6-5-7-19(14-18)16-31-27(37)23-12-13-24(34)39-23/h5-7,14,17,20-23,29H,3-4,8-13,15-16H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t17?,20-,21-,22-,23?/m0/s1
• InChIKey: KXQUAPIPXGMXHI-BTKSKLBZSA-N
• XLogP: 0.65
• 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	0.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide (CID 66993255) is (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]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 (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide?

The canonical SMILES for (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is CNC(C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)NCc3cccc(CNC(=O)C4CCC(=O)O4)c3)N2C1=O.

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

The InChIKey is KXQUAPIPXGMXHI-BTKSKLBZSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-17(29-2)25(35)32-21-9-4-3-8-20-10-11-22(33(20)28(21)38)26(36)30-15-18-6-5-7-19(14-18)16-31-27(37)23-12-13-24(34)39-23/h5-7,14,17,20-23,29H,3-4,8-13,15-16H2,1-2H3,(H,30,36)(H,31,37)(H,32,35)/t17?,20-,21-,22-,23?/m0/s1.

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

(3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]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 0.65, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,10aS)-6-[2-(methylamino)propanoylamino]-5-oxo-N-[[3-[[(5-oxooxolane-2-carbonyl)amino]methyl]phenyl]methyl]-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide is sourced from PubChem (CID 66993255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).