propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

C43H48FN6O8PS — CID 168980907

IUPACpropan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(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/C43H48FN6O8PS/c1-25(2)57-43(55)26(3)48-59(56,58-32-10-5-4-6-11-32)39(44)28-13-16-36-29(19-28)20-37(60-36)40(52)47-34-12-8-7-9-31-14-15-35(50(31)41(34)53)42(54)49-23-30(22-45)33(24-49)27-17-18-46-38(51)21-27/h4-6,10-11,13,16-21,25-26,30-31,33-35,39H,7-9,12,14-15,23-24H2,1-3H3,(H,46,51)(H,47,52)(H,48,56)/t26-,30+,31-,33-,34-,35-,39?,59?/m0/s1
InChIKeyLCLZRYCXVCWPKY-PGSWXHBZSA-N
MW858.93 g/mol
LogP6.56
Rot. Bonds12

About propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (PubChem CID 168980907) has the molecular formula C43H48FN6O8PS and a molecular weight of 858.93 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
PubChem CID168980907
Molecular FormulaC43H48FN6O8PS
Molecular Weight858.93 g/mol
Exact Mass858.30
IUPAC Namepropan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(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/C43H48FN6O8PS/c1-25(2)57-43(55)26(3)48-59(56,58-32-10-5-4-6-11-32)39(44)28-13-16-36-29(19-28)20-37(60-36)40(52)47-34-12-8-7-9-31-14-15-35(50(31)41(34)53)42(54)49-23-30(22-45)33(24-49)27-17-18-46-38(51)21-27/h4-6,10-11,13,16-21,25-26,30-31,33-35,39H,7-9,12,14-15,23-24H2,1-3H3,(H,46,51)(H,47,52)(H,48,56)/t26-,30+,31-,33-,34-,35-,39?,59?/m0/s1
InChIKeyLCLZRYCXVCWPKY-PGSWXHBZSA-N
XLogP6.56
TPSA191.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.93
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate (CID 168980907) is propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)C(F)c1ccc2sc(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 propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is LCLZRYCXVCWPKY-PGSWXHBZSA-N. The full InChI is InChI=1S/C43H48FN6O8PS/c1-25(2)57-43(55)26(3)48-59(56,58-32-10-5-4-6-11-32)39(44)28-13-16-36-29(19-28)20-37(60-36)40(52)47-34-12-8-7-9-31-14-15-35(50(31)41(34)53)42(54)49-23-30(22-45)33(24-49)27-17-18-46-38(51)21-27/h4-6,10-11,13,16-21,25-26,30-31,33-35,39H,7-9,12,14-15,23-24H2,1-3H3,(H,46,51)(H,47,52)(H,48,56)/t26-,30+,31-,33-,34-,35-,39?,59?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 858.93 g/mol, XLogP of 6.56, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[[2-[[(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]-1-benzothiophen-5-yl]-fluoromethyl]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 168980907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).