[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

C55H60F2N9O13P — CID 167395935

About [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 167395935) has the molecular formula C55H60F2N9O13P and a molecular weight of 1124.10 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 167395935
• Molecular Formula: C55H60F2N9O13P
• Molecular Weight: 1124.10 g/mol
• Exact Mass: 1123.40
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)N[C@H]1CCOc2ccccc21
• InChI: InChI=1S/C55H60F2N9O13P/c56-55(57,80(76,77)78)33-15-17-38-32(27-33)28-41(59-38)50(71)62-42-30-64(48(69)14-5-3-1-2-4-9-31-10-8-12-35-37(31)29-65(53(35)74)43-20-22-47(68)63-51(43)72)25-23-34-16-19-44(66(34)54(42)75)52(73)61-40(18-21-46(58)67)49(70)60-39-24-26-79-45-13-7-6-11-36(39)45/h6-8,10-13,15,17,27-28,34,39-40,42-44,59H,1-3,5,14,16,18-26,29-30H2,(H2,58,67)(H,60,70)(H,61,73)(H,62,71)(H,63,68,72)(H2,76,77,78)/t34-,39+,40+,42+,43?,44+/m1/s1
• InChIKey: NEWLTRFWTASMAY-VZGIDTCFSA-N
• XLogP: 3.24
• TPSA: 320.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.10
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid (CID 167395935) is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is NC(=O)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4[nH]3)C(=O)N21)C(=O)N[C@H]1CCOc2ccccc21.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is NEWLTRFWTASMAY-VZGIDTCFSA-N. The full InChI is InChI=1S/C55H60F2N9O13P/c56-55(57,80(76,77)78)33-15-17-38-32(27-33)28-41(59-38)50(71)62-42-30-64(48(69)14-5-3-1-2-4-9-31-10-8-12-35-37(31)29-65(53(35)74)43-20-22-47(68)63-51(43)72)25-23-34-16-19-44(66(34)54(42)75)52(73)61-40(18-21-46(58)67)49(70)60-39-24-26-79-45-13-7-6-11-36(39)45/h6-8,10-13,15,17,27-28,34,39-40,42-44,59H,1-3,5,14,16,18-26,29-30H2,(H2,58,67)(H,60,70)(H,61,73)(H,62,71)(H,63,68,72)(H2,76,77,78)/t34-,39+,40+,42+,43?,44+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1124.10 g/mol, XLogP of 3.24, 17 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-[8-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oct-7-ynoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167395935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).