1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid

C29H33N4O6PS — CID 176805423

About 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid

1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid (PubChem CID 176805423) has the molecular formula C29H33N4O6PS and a molecular weight of 596.65 g/mol. Its IUPAC name is 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid.

Molecular Properties

• Compound Name: 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid
• PubChem CID: 176805423
• Molecular Formula: C29H33N4O6PS
• Molecular Weight: 596.65 g/mol
• Exact Mass: 596.19
• IUPAC Name: 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid
• SMILES: CC(c1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)P(=O)(O)O
• InChI: InChI=1S/C29H33N4O6PS/c1-17(40(37,38)39)18-7-10-25-20(12-18)13-26(41-25)27(34)31-23-6-2-5-22-8-9-24(33(22)28(23)35)29(36)32-15-21(16-32)19-4-3-11-30-14-19/h3-4,7,10-14,17,21-24H,2,5-6,8-9,15-16H2,1H3,(H,31,34)(H2,37,38,39)/t17?,22-,23-,24-/m0/s1
• InChIKey: DZVCUDCGSBJFJJ-QDRWXXMQSA-N
• XLogP: 3.80
• TPSA: 140.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.65
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid?

The IUPAC name of 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid (CID 176805423) is 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid.

What is the SMILES notation for 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid?

The canonical SMILES for 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid is CC(c1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)P(=O)(O)O.

What is the InChIKey of 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid?

The InChIKey is DZVCUDCGSBJFJJ-QDRWXXMQSA-N. The full InChI is InChI=1S/C29H33N4O6PS/c1-17(40(37,38)39)18-7-10-25-20(12-18)13-26(41-25)27(34)31-23-6-2-5-22-8-9-24(33(22)28(23)35)29(36)32-15-21(16-32)19-4-3-11-30-14-19/h3-4,7,10-14,17,21-24H,2,5-6,8-9,15-16H2,1H3,(H,31,34)(H2,37,38,39)/t17?,22-,23-,24-/m0/s1.

What are the key properties of 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid?

1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid has a molecular weight of 596.65 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(3S,6S,9aS)-5-oxo-3-(3-pyridin-3-ylazetidine-1-carbonyl)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]ethylphosphonic acid is sourced from PubChem (CID 176805423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).