[2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid

C33H40N5O7PS — CID 168980540

About [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid

[2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (PubChem CID 168980540) has the molecular formula C33H40N5O7PS and a molecular weight of 681.75 g/mol. Its IUPAC name is [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.

Molecular Properties

• Compound Name: [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
• PubChem CID: 168980540
• Molecular Formula: C33H40N5O7PS
• Molecular Weight: 681.75 g/mol
• Exact Mass: 681.24
• IUPAC Name: [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid
• SMILES: CO[C@@H]1CCN(c2ccncc2C2CN(C(=O)[C@@H]3CC[C@@H]4CCC[C@H](NC(=O)c5cc6cc(CP(=O)(O)O)ccc6s5)C(=O)N43)C2)C1
• InChI: InChI=1S/C33H40N5O7PS/c1-45-24-10-12-36(18-24)27-9-11-34-15-25(27)22-16-37(17-22)33(41)28-7-6-23-3-2-4-26(32(40)38(23)28)35-31(39)30-14-21-13-20(19-46(42,43)44)5-8-29(21)47-30/h5,8-9,11,13-15,22-24,26,28H,2-4,6-7,10,12,16-19H2,1H3,(H,35,39)(H2,42,43,44)/t23-,24+,26-,28-/m0/s1
• InChIKey: JBFQJTZNRMGCLG-CBZDIVBHSA-N
• XLogP: 3.47
• TPSA: 152.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.75
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The IUPAC name of [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid (CID 168980540) is [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid.

What is the SMILES notation for [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The canonical SMILES for [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is CO[C@@H]1CCN(c2ccncc2C2CN(C(=O)[C@@H]3CC[C@@H]4CCC[C@H](NC(=O)c5cc6cc(CP(=O)(O)O)ccc6s5)C(=O)N43)C2)C1.

What is the InChIKey of [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

The InChIKey is JBFQJTZNRMGCLG-CBZDIVBHSA-N. The full InChI is InChI=1S/C33H40N5O7PS/c1-45-24-10-12-36(18-24)27-9-11-34-15-25(27)22-16-37(17-22)33(41)28-7-6-23-3-2-4-26(32(40)38(23)28)35-31(39)30-14-21-13-20(19-46(42,43)44)5-8-29(21)47-30/h5,8-9,11,13-15,22-24,26,28H,2-4,6-7,10,12,16-19H2,1H3,(H,35,39)(H2,42,43,44)/t23-,24+,26-,28-/m0/s1.

What are the key properties of [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid?

[2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid has a molecular weight of 681.75 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3S,6S,9aS)-3-[3-[4-[(3R)-3-methoxypyrrolidin-1-yl]-3-pyridinyl]azetidine-1-carbonyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]carbamoyl]-1-benzothiophen-5-yl]methylphosphonic acid is sourced from PubChem (CID 168980540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).