[[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C46H61F2N6O12P — CID 167710754

IUPAC[[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CCc3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc3[nH]2)C1
InChIInChI=1S/C46H61F2N6O12P/c1-44(2,3)42(60)63-26-65-67(62,66-27-64-43(61)45(4,5)6)46(47,48)30-14-16-32-29(23-30)24-34(50-32)39(57)52-35-25-53(7)22-21-31-15-18-36(54(31)41(35)59)40(58)51-33(17-20-38(49)56)37(55)19-13-28-11-9-8-10-12-28/h8-12,14,16,23-24,31,33,35-36,50H,13,15,17-22,25-27H2,1-7H3,(H2,49,56)(H,51,58)(H,52,57)/t31-,33+,35+,36+/m1/s1
InChIKeyGSYDNGQYJKSMGF-GSPGGHIWSA-N
MW958.99 g/mol
LogP5.28
Rot. Bonds19

About [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 167710754) has the molecular formula C46H61F2N6O12P and a molecular weight of 958.99 g/mol. Its IUPAC name is [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID167710754
Molecular FormulaC46H61F2N6O12P
Molecular Weight958.99 g/mol
Exact Mass958.41
IUPAC Name[[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CCc3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc3[nH]2)C1
InChIInChI=1S/C46H61F2N6O12P/c1-44(2,3)42(60)63-26-65-67(62,66-27-64-43(61)45(4,5)6)46(47,48)30-14-16-32-29(23-30)24-34(50-32)39(57)52-35-25-53(7)22-21-31-15-18-36(54(31)41(35)59)40(58)51-33(17-20-38(49)56)37(55)19-13-28-11-9-8-10-12-28/h8-12,14,16,23-24,31,33,35-36,50H,13,15,17-22,25-27H2,1-7H3,(H2,49,56)(H,51,58)(H,52,57)/t31-,33+,35+,36+/m1/s1
InChIKeyGSYDNGQYJKSMGF-GSPGGHIWSA-N
XLogP5.28
TPSA245.83 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.99
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[[2-[[3-acetyl-8-[[5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-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 155908841
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-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-indol-5-yl]-difluoromethyl]phosphonic acid
CID 166760811
[[[2-[[(2S,11S)-2-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]carbamoyl]-1H-indol-5-yl]-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 155189291
(3S,6S,9S,10aR)-N-[(4S)-7-amino-3,7-dioxo-1,1-diphenylheptan-4-yl]-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 164988817
(2S)-2-[[(5S,8S,10aR)-3-acetyl-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carbonyl]amino]-N-benzhydrylpentanediamide
CID 167395926
(2S)-2-[[(3S,6S,9R,10aR)-6-[[5-(1,1-difluoroethyl)-1H-indole-2-carbonyl]amino]-9-hydroxy-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carbonyl]amino]-N-benzhydrylpentanediamide
CID 164987370
benzyl (5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-[[5-[difluoro(phosphorosooxy)methyl]-1H-indole-2-carbonyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3-carboxylate
CID 167395853
[[2-[[(5S,8S,10aR)-8-[[5-amino-1-[2-[2-[2-[2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-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-indol-5-yl]-difluoromethyl]phosphonic acid
CID 166760802
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-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]methylphosphonic acid
CID 155189134
[[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-[2-chloro-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-4-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 176653376
[[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
[[2-[[(8S,10aR)-3-acetyl-8-[(2R)-2-benzylpyrrolidine-1-carbonyl]-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 170224073

Frequently Asked Questions

What is the IUPAC name of [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 167710754) is [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CCc3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)ccc3[nH]2)C1.
What is the InChIKey of [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is GSYDNGQYJKSMGF-GSPGGHIWSA-N. The full InChI is InChI=1S/C46H61F2N6O12P/c1-44(2,3)42(60)63-26-65-67(62,66-27-64-43(61)45(4,5)6)46(47,48)30-14-16-32-29(23-30)24-34(50-32)39(57)52-35-25-53(7)22-21-31-15-18-36(54(31)41(35)59)40(58)51-33(17-20-38(49)56)37(55)19-13-28-11-9-8-10-12-28/h8-12,14,16,23-24,31,33,35-36,50H,13,15,17-22,25-27H2,1-7H3,(H2,49,56)(H,51,58)(H,52,57)/t31-,33+,35+,36+/m1/s1.
What are the key properties of [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 958.99 g/mol, XLogP of 5.28, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-[[(5S,8S,10aR)-8-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-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]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 167710754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).