propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate

C42H48N5O7PS — CID 176805520

About propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate

propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate (PubChem CID 176805520) has the molecular formula C42H48N5O7PS and a molecular weight of 797.92 g/mol. Its IUPAC name is propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate
• PubChem CID: 176805520
• Molecular Formula: C42H48N5O7PS
• Molecular Weight: 797.92 g/mol
• Exact Mass: 797.30
• IUPAC Name: propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate
• SMILES: CC(C)OC(=O)[C@@H]1CCCN1P(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1
• InChI: InChI=1S/C42H48N5O7PS/c1-27(2)53-42(51)36-14-8-20-46(36)55(52,54-33-11-4-3-5-12-33)26-28-15-18-37-30(21-28)22-38(56-37)39(48)44-34-13-6-10-32-16-17-35(47(32)40(34)49)41(50)45-24-31(25-45)29-9-7-19-43-23-29/h3-5,7,9,11-12,15,18-19,21-23,27,31-32,34-36H,6,8,10,13-14,16-17,20,24-26H2,1-2H3,(H,44,48)/t32-,34-,35-,36-,55?/m0/s1
• InChIKey: ZFDNJIBICSVYSA-KTJAGKKSSA-N
• XLogP: 6.75
• TPSA: 138.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.92
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The IUPAC name of propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate (CID 176805520) is propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate.

What is the SMILES notation for propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The canonical SMILES for propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate is CC(C)OC(=O)[C@@H]1CCCN1P(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The InChIKey is ZFDNJIBICSVYSA-KTJAGKKSSA-N. The full InChI is InChI=1S/C42H48N5O7PS/c1-27(2)53-42(51)36-14-8-20-46(36)55(52,54-33-11-4-3-5-12-33)26-28-15-18-37-30(21-28)22-38(56-37)39(48)44-34-13-6-10-32-16-17-35(47(32)40(34)49)41(50)45-24-31(25-45)29-9-7-19-43-23-29/h3-5,7,9,11-12,15,18-19,21-23,27,31-32,34-36H,6,8,10,13-14,16-17,20,24-26H2,1-2H3,(H,44,48)/t32-,34-,35-,36-,55?/m0/s1.

What are the key properties of propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate has a molecular weight of 797.92 g/mol, XLogP of 6.75, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-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]methyl-phenoxyphosphoryl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 176805520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).