propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate

C41H48N5O7PS — CID 168980567

About propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 168980567) has the molecular formula C41H48N5O7PS and a molecular weight of 785.90 g/mol. Its IUPAC name is propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 168980567
• Molecular Formula: C41H48N5O7PS
• Molecular Weight: 785.90 g/mol
• Exact Mass: 785.30
• IUPAC Name: propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)NCC3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1
• InChI: InChI=1S/C41H48N5O7PS/c1-3-19-52-41(50)27(2)44-54(51,53-34-12-5-4-6-13-34)26-28-14-17-36-31(20-28)21-37(55-36)38(47)43-23-30-9-7-11-33-15-16-35(46(33)39(30)48)40(49)45-24-32(25-45)29-10-8-18-42-22-29/h4-6,8,10,12-14,17-18,20-22,27,30,32-33,35H,3,7,9,11,15-16,19,23-26H2,1-2H3,(H,43,47)(H,44,51)/t27-,30?,33-,35-,54?/m0/s1
• InChIKey: MAQKEORODFXEJJ-ILYLNIOOSA-N
• XLogP: 6.52
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.90
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
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 propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate (CID 168980567) is propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(Cc1ccc2sc(C(=O)NCC3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1.

What is the InChIKey of propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is MAQKEORODFXEJJ-ILYLNIOOSA-N. The full InChI is InChI=1S/C41H48N5O7PS/c1-3-19-52-41(50)27(2)44-54(51,53-34-12-5-4-6-13-34)26-28-14-17-36-31(20-28)21-37(55-36)38(47)43-23-30-9-7-11-33-15-16-35(46(33)39(30)48)40(49)45-24-32(25-45)29-10-8-18-42-22-29/h4-6,8,10,12-14,17-18,20-22,27,30,32-33,35H,3,7,9,11,15-16,19,23-26H2,1-2H3,(H,43,47)(H,44,51)/t27-,30?,33-,35-,54?/m0/s1.

What are the key properties of propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 785.90 g/mol, XLogP of 6.52, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[2-[[(3S,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]methylcarbamoyl]-1-benzothiophen-5-yl]methyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168980567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).