benzyl (2S)-2-[[[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]amino]-4-methylpentanoate

C47H52N5O7PS — CID 176805503

About benzyl (2S)-2-[[[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]amino]-4-methylpentanoate

benzyl (2S)-2-[[[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]amino]-4-methylpentanoate (PubChem CID 176805503) has the molecular formula C47H52N5O7PS and a molecular weight of 862.00 g/mol. Its IUPAC name is benzyl (2S)-2-[[[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]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[[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]amino]-4-methylpentanoate
• PubChem CID: 176805503
• Molecular Formula: C47H52N5O7PS
• Molecular Weight: 862.00 g/mol
• Exact Mass: 861.33
• IUPAC Name: benzyl (2S)-2-[[[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]amino]-4-methylpentanoate
• SMILES: CC(C)C[C@H](NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C47H52N5O7PS/c1-31(2)23-40(47(56)58-29-32-11-5-3-6-12-32)50-60(57,59-38-15-7-4-8-16-38)30-33-18-21-42-35(24-33)25-43(61-42)44(53)49-39-17-9-14-37-19-20-41(52(37)45(39)54)46(55)51-27-36(28-51)34-13-10-22-48-26-34/h3-8,10-13,15-16,18,21-22,24-26,31,36-37,39-41H,9,14,17,19-20,23,27-30H2,1-2H3,(H,49,53)(H,50,57)/t37-,39-,40-,41-,60?/m0/s1
• InChIKey: RZUJRVWCIDLXTA-CVKDZGHFSA-N
• XLogP: 8.08
• TPSA: 147.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.00
LogP ≤ 5	8.08
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 benzyl (2S)-2-[[[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]amino]-4-methylpentanoate?

The IUPAC name of benzyl (2S)-2-[[[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]amino]-4-methylpentanoate (CID 176805503) is benzyl (2S)-2-[[[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]amino]-4-methylpentanoate.

What is the SMILES notation for benzyl (2S)-2-[[[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]amino]-4-methylpentanoate?

The canonical SMILES for benzyl (2S)-2-[[[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]amino]-4-methylpentanoate is CC(C)C[C@H](NP(=O)(Cc1ccc2sc(C(=O)N[C@H]3CCC[C@H]4CC[C@@H](C(=O)N5CC(c6cccnc6)C5)N4C3=O)cc2c1)Oc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S)-2-[[[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]amino]-4-methylpentanoate?

The InChIKey is RZUJRVWCIDLXTA-CVKDZGHFSA-N. The full InChI is InChI=1S/C47H52N5O7PS/c1-31(2)23-40(47(56)58-29-32-11-5-3-6-12-32)50-60(57,59-38-15-7-4-8-16-38)30-33-18-21-42-35(24-33)25-43(61-42)44(53)49-39-17-9-14-37-19-20-41(52(37)45(39)54)46(55)51-27-36(28-51)34-13-10-22-48-26-34/h3-8,10-13,15-16,18,21-22,24-26,31,36-37,39-41H,9,14,17,19-20,23,27-30H2,1-2H3,(H,49,53)(H,50,57)/t37-,39-,40-,41-,60?/m0/s1.

What are the key properties of benzyl (2S)-2-[[[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]amino]-4-methylpentanoate?

benzyl (2S)-2-[[[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]amino]-4-methylpentanoate has a molecular weight of 862.00 g/mol, XLogP of 8.08, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[[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]amino]-4-methylpentanoate is sourced from PubChem (CID 176805503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).