[[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C43H50F2N5O13P — CID 168980987

IUPAC[[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(F)(F)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](C#N)[C@H](c6cc[nH]c(=O)c6)C5)N4C3=O)cc2c1
InChIInChI=1S/C43H50F2N5O13P/c1-25(2)62-41(55)58-23-60-64(57,61-24-59-42(56)63-26(3)4)43(44,45)32-12-11-27-9-10-29(17-30(27)18-32)38(52)48-35-8-6-5-7-33-13-14-36(50(33)39(35)53)40(54)49-21-31(20-46)34(22-49)28-15-16-47-37(51)19-28/h9-12,15-19,25-26,31,33-36H,5-8,13-14,21-24H2,1-4H3,(H,47,51)(H,48,52)/t31-,33+,34+,35+,36+/m1/s1
InChIKeyWZMRDBLDPASCFA-KNVKFPPZSA-N
MW913.86 g/mol
LogP6.64
Rot. Bonds14

About [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 168980987) has the molecular formula C43H50F2N5O13P and a molecular weight of 913.86 g/mol. Its IUPAC name is [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID168980987
Molecular FormulaC43H50F2N5O13P
Molecular Weight913.86 g/mol
Exact Mass913.31
IUPAC Name[[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(F)(F)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](C#N)[C@H](c6cc[nH]c(=O)c6)C5)N4C3=O)cc2c1
InChIInChI=1S/C43H50F2N5O13P/c1-25(2)62-41(55)58-23-60-64(57,61-24-59-42(56)63-26(3)4)43(44,45)32-12-11-27-9-10-29(17-30(27)18-32)38(52)48-35-8-6-5-7-33-13-14-36(50(33)39(35)53)40(54)49-21-31(20-46)34(22-49)28-15-16-47-37(51)19-28/h9-12,15-19,25-26,31,33-36H,5-8,13-14,21-24H2,1-4H3,(H,47,51)(H,48,52)/t31-,33+,34+,35+,36+/m1/s1
InChIKeyWZMRDBLDPASCFA-KNVKFPPZSA-N
XLogP6.64
TPSA232.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.86
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 168980987) is [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)C(F)(F)c1ccc2ccc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@@H](C#N)[C@H](c6cc[nH]c(=O)c6)C5)N4C3=O)cc2c1.
What is the InChIKey of [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is WZMRDBLDPASCFA-KNVKFPPZSA-N. The full InChI is InChI=1S/C43H50F2N5O13P/c1-25(2)62-41(55)58-23-60-64(57,61-24-59-42(56)63-26(3)4)43(44,45)32-12-11-27-9-10-29(17-30(27)18-32)38(52)48-35-8-6-5-7-33-13-14-36(50(33)39(35)53)40(54)49-21-31(20-46)34(22-49)28-15-16-47-37(51)19-28/h9-12,15-19,25-26,31,33-36H,5-8,13-14,21-24H2,1-4H3,(H,47,51)(H,48,52)/t31-,33+,34+,35+,36+/m1/s1.
What are the key properties of [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 913.86 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[[7-[[(3S,6S,10aS)-3-[(3S,4R)-3-cyano-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-1-carbonyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]naphthalen-2-yl]-difluoromethyl]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 168980987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).