benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate

C46H46F2N7O9P — CID 167395853

About benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate

benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate (PubChem CID 167395853) has the molecular formula C46H46F2N7O9P and a molecular weight of 909.88 g/mol. Its IUPAC name is benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
• PubChem CID: 167395853
• Molecular Formula: C46H46F2N7O9P
• Molecular Weight: 909.88 g/mol
• Exact Mass: 909.31
• IUPAC Name: benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C46H46F2N7O9P/c47-46(48,64-65-62)32-16-18-34-31(24-32)25-36(50-34)42(58)52-37-26-54(45(61)63-27-28-10-4-1-5-11-28)23-22-33-17-20-38(55(33)44(37)60)43(59)51-35(19-21-39(49)56)41(57)53-40(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-16,18,24-25,33,35,37-38,40,50H,17,19-23,26-27H2,(H2,49,56)(H,51,59)(H,52,58)(H,53,57)/t33-,35+,37+,38+/m1/s1
• InChIKey: BFLMHJYPQDCARZ-HYLIWLQCSA-N
• XLogP: 5.60
• TPSA: 222.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.88
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	5
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 (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate?

The IUPAC name of benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate (CID 167395853) is benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate.

What is the SMILES notation for benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate?

The canonical SMILES for benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate is NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)OCc3ccccc3)C[C@H](NC(=O)c3cc4cc(C(F)(F)OP=O)ccc4[nH]3)C(=O)N21)C(=O)NC(c1ccccc1)c1ccccc1.

What is the InChIKey of benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate?

The InChIKey is BFLMHJYPQDCARZ-HYLIWLQCSA-N. The full InChI is InChI=1S/C46H46F2N7O9P/c47-46(48,64-65-62)32-16-18-34-31(24-32)25-36(50-34)42(58)52-37-26-54(45(61)63-27-28-10-4-1-5-11-28)23-22-33-17-20-38(55(33)44(37)60)43(59)51-35(19-21-39(49)56)41(57)53-40(29-12-6-2-7-13-29)30-14-8-3-9-15-30/h1-16,18,24-25,33,35,37-38,40,50H,17,19-23,26-27H2,(H2,49,56)(H,51,59)(H,52,58)(H,53,57)/t33-,35+,37+,38+/m1/s1.

What are the key properties of benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate?

benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate has a molecular weight of 909.88 g/mol, XLogP of 5.60, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate is sourced from PubChem (CID 167395853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).