ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C44H47FN5O8P — CID 58652691

IUPACethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCNC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C44H47FN5O8P/c1-5-56-43(53)28(3)48-59(55,49-29(4)44(54)57-6-2)25-24-47-41(51)36-34-18-13-23-46-38(34)40(58-39(31-14-9-7-10-15-31)32-16-11-8-12-17-32)37-35(36)27-50(42(37)52)26-30-19-21-33(45)22-20-30/h7-23,28-29,39H,5-6,24-27H2,1-4H3,(H,47,51)(H2,48,49,55)/t28-,29-/m0/s1
InChIKeyBRVSQULFYYXDCY-VMPREFPWSA-N
MW823.86 g/mol
LogP6.70
Rot. Bonds18

About ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 58652691) has the molecular formula C44H47FN5O8P and a molecular weight of 823.86 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID58652691
Molecular FormulaC44H47FN5O8P
Molecular Weight823.86 g/mol
Exact Mass823.31
IUPAC Nameethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(CCNC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N[C@@H](C)C(=O)OCC
InChIInChI=1S/C44H47FN5O8P/c1-5-56-43(53)28(3)48-59(55,49-29(4)44(54)57-6-2)25-24-47-41(51)36-34-18-13-23-46-38(34)40(58-39(31-14-9-7-10-15-31)32-16-11-8-12-17-32)37-35(36)27-50(42(37)52)26-30-19-21-33(45)22-20-30/h7-23,28-29,39H,5-6,24-27H2,1-4H3,(H,47,51)(H2,48,49,55)/t28-,29-/m0/s1
InChIKeyBRVSQULFYYXDCY-VMPREFPWSA-N
XLogP6.70
TPSA165.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.86
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 58652691) is ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CCNC(=O)c1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)N[C@@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is BRVSQULFYYXDCY-VMPREFPWSA-N. The full InChI is InChI=1S/C44H47FN5O8P/c1-5-56-43(53)28(3)48-59(55,49-29(4)44(54)57-6-2)25-24-47-41(51)36-34-18-13-23-46-38(34)40(58-39(31-14-9-7-10-15-31)32-16-11-8-12-17-32)37-35(36)27-50(42(37)52)26-30-19-21-33(45)22-20-30/h7-23,28-29,39H,5-6,24-27H2,1-4H3,(H,47,51)(H2,48,49,55)/t28-,29-/m0/s1.
What are the key properties of ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 823.86 g/mol, XLogP of 6.70, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[2-[[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 58652691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).