ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C69H90F4N13O14PS — CID 168753582

About ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 168753582) has the molecular formula C69H90F4N13O14PS and a molecular weight of 1464.59 g/mol. Its IUPAC name is ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 168753582
• Molecular Formula: C69H90F4N13O14PS
• Molecular Weight: 1464.59 g/mol
• Exact Mass: 1463.61
• IUPAC Name: ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OCC)C(F)(F)c1ccc2sc(C(=O)N[C@H]3CN(CC(F)F)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc5ccc(C(C)(C)C)cc5)C(=O)N5CCN(CCNc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)N4C3=O)cc2c1
• InChI: InChI=1S/C69H90F4N13O14PS/c1-8-99-66(96)39(3)80-101(98,81-40(4)67(97)100-9-2)69(72,73)44-17-22-54-42(34-44)35-55(102-54)62(92)78-51-37-83(38-56(70)71)27-25-45-18-20-53(86(45)65(51)95)61(91)76-49(19-23-57(74)87)59(89)77-50(33-41-13-15-43(16-14-41)68(5,6)7)64(94)84-31-29-82(30-32-84)28-26-75-48-12-10-11-46-47(48)36-85(63(46)93)52-21-24-58(88)79-60(52)90/h10-17,22,34-35,39-40,45,49-53,56,75H,8-9,18-21,23-33,36-38H2,1-7H3,(H2,74,87)(H,76,91)(H,77,89)(H,78,92)(H,79,88,90)(H2,80,81,98)/t39-,40+,45-,49+,50+,51+,52?,53+,101?/m1/s1
• InChIKey: QCSKRQCFPPDEID-BGRVALQVSA-N
• XLogP: 4.45
• TPSA: 349.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1464.59
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

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 ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 168753582) is ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(N[C@H](C)C(=O)OCC)C(F)(F)c1ccc2sc(C(=O)N[C@H]3CN(CC(F)F)CC[C@H]4CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc5ccc(C(C)(C)C)cc5)C(=O)N5CCN(CCNc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)CC5)N4C3=O)cc2c1.

What is the InChIKey of ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is QCSKRQCFPPDEID-BGRVALQVSA-N. The full InChI is InChI=1S/C69H90F4N13O14PS/c1-8-99-66(96)39(3)80-101(98,81-40(4)67(97)100-9-2)69(72,73)44-17-22-54-42(34-44)35-55(102-54)62(92)78-51-37-83(38-56(70)71)27-25-45-18-20-53(86(45)65(51)95)61(91)76-49(19-23-57(74)87)59(89)77-50(33-41-13-15-43(16-14-41)68(5,6)7)64(94)84-31-29-82(30-32-84)28-26-75-48-12-10-11-46-47(48)36-85(63(46)93)52-21-24-58(88)79-60(52)90/h10-17,22,34-35,39-40,45,49-53,56,75H,8-9,18-21,23-33,36-38H2,1-7H3,(H2,74,87)(H,76,91)(H,77,89)(H,78,92)(H,79,88,90)(H2,80,81,98)/t39-,40+,45-,49+,50+,51+,52?,53+,101?/m1/s1.

What are the key properties of ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 1464.59 g/mol, XLogP of 4.45, 29 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(2S)-3-(4-tert-butylphenyl)-1-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]piperazin-1-yl]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-3-(2,2-difluoroethyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 168753582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).