2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C37H46Cl3F2N5O7 — CID 123190129

IUPAC2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(=O)O[C@H](C)c1ccc2ccc(C=CC3(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N4)C(C)C)CCC(F)(F)CC3)cc2n1
InChIInChI=1S/C37H46Cl3F2N5O7/c1-21(2)30(31(49)43-22(3)32(50)47-18-6-7-28(46-47)33(51)53-20-37(38,39)40)45-34(52)35(14-16-36(41,42)17-15-35)13-12-25-8-9-26-10-11-27(44-29(26)19-25)23(4)54-24(5)48/h8-13,19,21-23,28,30,46H,6-7,14-18,20H2,1-5H3,(H,43,49)(H,45,52)/t22-,23+,28-,30-/m0/s1
InChIKeyFYGCIYALEOCUPU-VAPSASEMSA-N
MW817.16 g/mol
LogP6.12
Rot. Bonds12

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123190129) has the molecular formula C37H46Cl3F2N5O7 and a molecular weight of 817.16 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID123190129
Molecular FormulaC37H46Cl3F2N5O7
Molecular Weight817.16 g/mol
Exact Mass815.24
IUPAC Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(=O)O[C@H](C)c1ccc2ccc(C=CC3(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N4)C(C)C)CCC(F)(F)CC3)cc2n1
InChIInChI=1S/C37H46Cl3F2N5O7/c1-21(2)30(31(49)43-22(3)32(50)47-18-6-7-28(46-47)33(51)53-20-37(38,39)40)45-34(52)35(14-16-36(41,42)17-15-35)13-12-25-8-9-26-10-11-27(44-29(26)19-25)23(4)54-24(5)48/h8-13,19,21-23,28,30,46H,6-7,14-18,20H2,1-5H3,(H,43,49)(H,45,52)/t22-,23+,28-,30-/m0/s1
InChIKeyFYGCIYALEOCUPU-VAPSASEMSA-N
XLogP6.12
TPSA156.03 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.16
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123190129) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(=O)O[C@H](C)c1ccc2ccc(C=CC3(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N4CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N4)C(C)C)CCC(F)(F)CC3)cc2n1.
What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is FYGCIYALEOCUPU-VAPSASEMSA-N. The full InChI is InChI=1S/C37H46Cl3F2N5O7/c1-21(2)30(31(49)43-22(3)32(50)47-18-6-7-28(46-47)33(51)53-20-37(38,39)40)45-34(52)35(14-16-36(41,42)17-15-35)13-12-25-8-9-26-10-11-27(44-29(26)19-25)23(4)54-24(5)48/h8-13,19,21-23,28,30,46H,6-7,14-18,20H2,1-5H3,(H,43,49)(H,45,52)/t22-,23+,28-,30-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 817.16 g/mol, XLogP of 6.12, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[1-[2-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]ethenyl]-4,4-difluorocyclohexanecarbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123190129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).