[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid

C57H69F2N10O12P — CID 167395917

About [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 167395917) has the molecular formula C57H69F2N10O12P and a molecular weight of 1155.21 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 167395917
• Molecular Formula: C57H69F2N10O12P
• Molecular Weight: 1155.21 g/mol
• Exact Mass: 1154.48
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(COCCCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ncc3[nH]2)C1
• InChI: InChI=1S/C57H69F2N10O12P/c1-67-27-26-38-20-22-47(69(38)56(77)44(33-67)64-52(73)42-29-37-30-48(61-31-43(37)62-42)57(58,59)82(78,79)80)54(75)63-41(21-24-49(60)70)51(72)65-45(36-16-11-9-12-17-36)34-81-28-13-8-6-4-2-3-5-7-10-15-35-18-14-19-39-40(35)32-68(55(39)76)46-23-25-50(71)66-53(46)74/h9,11-12,14,16-19,29-31,38,41,44-47,62H,2-8,13,20-28,32-34H2,1H3,(H2,60,70)(H,63,75)(H,64,73)(H,65,72)(H,66,71,74)(H2,78,79,80)/t38-,41+,44+,45?,46?,47+/m1/s1
• InChIKey: UWWZNKNGJZBDCR-GFHQZUJESA-N
• XLogP: 4.14
• TPSA: 315.86 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.21
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid (CID 167395917) is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid is CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NC(COCCCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ncc3[nH]2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is UWWZNKNGJZBDCR-GFHQZUJESA-N. The full InChI is InChI=1S/C57H69F2N10O12P/c1-67-27-26-38-20-22-47(69(38)56(77)44(33-67)64-52(73)42-29-37-30-48(61-31-43(37)62-42)57(58,59)82(78,79)80)54(75)63-41(21-24-49(60)70)51(72)65-45(36-16-11-9-12-17-36)34-81-28-13-8-6-4-2-3-5-7-10-15-35-18-14-19-39-40(35)32-68(55(39)76)46-23-25-50(71)66-53(46)74/h9,11-12,14,16-19,29-31,38,41,44-47,62H,2-8,13,20-28,32-34H2,1H3,(H2,60,70)(H,63,75)(H,64,73)(H,65,72)(H,66,71,74)(H2,78,79,80)/t38-,41+,44+,45?,46?,47+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1155.21 g/mol, XLogP of 4.14, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynoxy]-1-phenylethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 167395917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).