[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid

C50H55ClF3N10O12P — CID 176653375

About [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 176653375) has the molecular formula C50H55ClF3N10O12P and a molecular weight of 1111.47 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 176653375
• Molecular Formula: C50H55ClF3N10O12P
• Molecular Weight: 1111.47 g/mol
• Exact Mass: 1110.34
• IUPAC Name: [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid
• SMILES: CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(N4CCN(Cc5cc(F)c6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c3Cl)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1
• InChI: InChI=1S/C50H55ClF3N10O12P/c1-60-14-13-30-7-9-37(63(30)48(71)35(24-60)58-44(67)34-22-27-21-28(5-8-33(27)57-34)50(53,54)77(73,74)75)45(68)56-29(6-11-40(55)65)25-76-39-4-2-3-36(43(39)51)62-17-15-61(16-18-62)23-26-19-31-42(32(52)20-26)49(72)64(47(31)70)38-10-12-41(66)59-46(38)69/h2-5,8,19-22,29-30,35,37-38,57H,6-7,9-18,23-25H2,1H3,(H2,55,65)(H,56,68)(H,58,67)(H,59,66,69)(H2,73,74,75)/t29-,30+,35-,37-,38?/m0/s1
• InChIKey: BFDUVZLABPPDES-CAIRYXGXSA-N
• XLogP: 2.53
• TPSA: 297.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.47
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid (CID 176653375) is [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid is CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(N4CCN(Cc5cc(F)c6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)c3Cl)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(O)O)ccc3[nH]2)C1.

What is the InChIKey of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is BFDUVZLABPPDES-CAIRYXGXSA-N. The full InChI is InChI=1S/C50H55ClF3N10O12P/c1-60-14-13-30-7-9-37(63(30)48(71)35(24-60)58-44(67)34-22-27-21-28(5-8-33(27)57-34)50(53,54)77(73,74)75)45(68)56-29(6-11-40(55)65)25-76-39-4-2-3-36(43(39)51)62-17-15-61(16-18-62)23-26-19-31-42(32(52)20-26)49(72)64(47(31)70)38-10-12-41(66)59-46(38)69/h2-5,8,19-22,29-30,35,37-38,57H,6-7,9-18,23-25H2,1H3,(H2,55,65)(H,56,68)(H,58,67)(H,59,66,69)(H2,73,74,75)/t29-,30+,35-,37-,38?/m0/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1111.47 g/mol, XLogP of 2.53, 16 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1,3-dioxoisoindol-5-yl]methyl]piperazin-1-yl]phenoxy]-5-oxopentan-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-indol-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 176653375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).