benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate

C32H42N6O7 — CID 156858477

About benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate

benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate (PubChem CID 156858477) has the molecular formula C32H42N6O7 and a molecular weight of 622.72 g/mol. Its IUPAC name is benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
• PubChem CID: 156858477
• Molecular Formula: C32H42N6O7
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.31
• IUPAC Name: benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)c3ccccn3)N2C1=O
• InChI: InChI=1S/C32H42N6O7/c1-32(2,3)45-30(42)36-25-19-37(31(43)44-20-21-9-5-4-6-10-21)18-16-22-12-14-26(38(22)29(25)41)28(40)35-24(13-15-27(33)39)23-11-7-8-17-34-23/h4-11,17,22,24-26H,12-16,18-20H2,1-3H3,(H2,33,39)(H,35,40)(H,36,42)/t22-,24+,25+,26+/m1/s1
• InChIKey: ZLQONWJIJBTVRA-DNZIZEQUSA-N
• XLogP: 2.80
• TPSA: 173.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate?

The IUPAC name of benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate (CID 156858477) is benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate.

What is the SMILES notation for benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate?

The canonical SMILES for benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate is CC(C)(C)OC(=O)N[C@H]1CN(C(=O)OCc2ccccc2)CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)c3ccccn3)N2C1=O.

What is the InChIKey of benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate?

The InChIKey is ZLQONWJIJBTVRA-DNZIZEQUSA-N. The full InChI is InChI=1S/C32H42N6O7/c1-32(2,3)45-30(42)36-25-19-37(31(43)44-20-21-9-5-4-6-10-21)18-16-22-12-14-26(38(22)29(25)41)28(40)35-24(13-15-27(33)39)23-11-7-8-17-34-23/h4-11,17,22,24-26H,12-16,18-20H2,1-3H3,(H2,33,39)(H,35,40)(H,36,42)/t22-,24+,25+,26+/m1/s1.

What are the key properties of benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate?

benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate has a molecular weight of 622.72 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S,8S,10aR)-8-[[(1S)-4-amino-4-oxo-1-pyridin-2-ylbutyl]carbamoyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate is sourced from PubChem (CID 156858477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).