[[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid

C60H70F2N9O12P — CID 168753579

IUPAC[[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCCCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C60H70F2N9O12P/c1-69-32-30-43-24-26-49(71(43)59(80)47(36-69)66-53(74)40-21-20-37-22-23-42(34-41(37)33-40)60(61,62)84(81,82)83)56(77)65-46(25-28-50(63)72)54(75)68-52(39-16-11-9-12-17-39)57(78)64-31-13-8-6-4-2-3-5-7-10-15-38-18-14-19-44-45(38)35-70(58(44)79)48-27-29-51(73)67-55(48)76/h9,11-12,14,16-23,33-34,43,46-49,52H,2-8,13,24-32,35-36H2,1H3,(H2,63,72)(H,64,78)(H,65,77)(H,66,74)(H,68,75)(H,67,73,76)(H2,81,82,83)/t43-,46+,47+,48?,49+,52+/m1/s1
InChIKeyAXYWMBYRAYFSHE-XKMVUPKKSA-N
MW1178.24 g/mol
LogP4.52
Rot. Bonds23

About [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid

[[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 168753579) has the molecular formula C60H70F2N9O12P and a molecular weight of 1178.24 g/mol. Its IUPAC name is [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID168753579
Molecular FormulaC60H70F2N9O12P
Molecular Weight1178.24 g/mol
Exact Mass1177.48
IUPAC Name[[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid
SMILESCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCCCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1
InChIInChI=1S/C60H70F2N9O12P/c1-69-32-30-43-24-26-49(71(43)59(80)47(36-69)66-53(74)40-21-20-37-22-23-42(34-41(37)33-40)60(61,62)84(81,82)83)56(77)65-46(25-28-50(63)72)54(75)68-52(39-16-11-9-12-17-39)57(78)64-31-13-8-6-4-2-3-5-7-10-15-38-18-14-19-44-45(38)35-70(58(44)79)48-27-29-51(73)67-55(48)76/h9,11-12,14,16-23,33-34,43,46-49,52H,2-8,13,24-32,35-36H2,1H3,(H2,63,72)(H,64,78)(H,65,77)(H,66,74)(H,68,75)(H,67,73,76)(H2,81,82,83)/t43-,46+,47+,48?,49+,52+/m1/s1
InChIKeyAXYWMBYRAYFSHE-XKMVUPKKSA-N
XLogP4.52
TPSA307.05 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001178.24
LogP ≤ 54.52
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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'}

Analyze [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid (CID 168753579) is [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid is CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)NCCCCCCCCCC#Cc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2ccc3ccc(C(F)(F)P(=O)(O)O)cc3c2)C1.
What is the InChIKey of [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is AXYWMBYRAYFSHE-XKMVUPKKSA-N. The full InChI is InChI=1S/C60H70F2N9O12P/c1-69-32-30-43-24-26-49(71(43)59(80)47(36-69)66-53(74)40-21-20-37-22-23-42(34-41(37)33-40)60(61,62)84(81,82)83)56(77)65-46(25-28-50(63)72)54(75)68-52(39-16-11-9-12-17-39)57(78)64-31-13-8-6-4-2-3-5-7-10-15-38-18-14-19-44-45(38)35-70(58(44)79)48-27-29-51(73)67-55(48)76/h9,11-12,14,16-23,33-34,43,46-49,52H,2-8,13,24-32,35-36H2,1H3,(H2,63,72)(H,64,78)(H,65,77)(H,66,74)(H,68,75)(H,67,73,76)(H2,81,82,83)/t43-,46+,47+,48?,49+,52+/m1/s1.
What are the key properties of [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid?
[[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 1178.24 g/mol, XLogP of 4.52, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[7-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[[(1S)-2-[11-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]undec-10-ynylamino]-2-oxo-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]naphthalen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 168753579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).