2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C32H39Cl3N6O6 — CID 126628800

IUPAC2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(C)C(NC(=O)C(C)(C#N)/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C32H39Cl3N6O6/c1-18(2)26(27(43)37-19(3)28(44)41-14-6-7-24(40-41)29(45)47-17-32(33,34)35)39-30(46)31(5,16-36)13-12-21-8-9-22-10-11-23(20(4)42)38-25(22)15-21/h8-13,15,18-20,24,26,40,42H,6-7,14,17H2,1-5H3,(H,37,43)(H,39,46)/b13-12+/t19-,20+,24-,26?,31?/m0/s1
InChIKeyAOXKRLZOURJFEM-MRGNFREOSA-N
MW710.06 g/mol
LogP3.89
Rot. Bonds11

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 126628800) has the molecular formula C32H39Cl3N6O6 and a molecular weight of 710.06 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID126628800
Molecular FormulaC32H39Cl3N6O6
Molecular Weight710.06 g/mol
Exact Mass708.20
IUPAC Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(C)C(NC(=O)C(C)(C#N)/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C32H39Cl3N6O6/c1-18(2)26(27(43)37-19(3)28(44)41-14-6-7-24(40-41)29(45)47-17-32(33,34)35)39-30(46)31(5,16-36)13-12-21-8-9-22-10-11-23(20(4)42)38-25(22)15-21/h8-13,15,18-20,24,26,40,42H,6-7,14,17H2,1-5H3,(H,37,43)(H,39,46)/b13-12+/t19-,20+,24-,26?,31?/m0/s1
InChIKeyAOXKRLZOURJFEM-MRGNFREOSA-N
XLogP3.89
TPSA173.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.06
LogP ≤ 53.89
H-Bond Donors ≤ 54
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-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]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-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 126628800) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)C(NC(=O)C(C)(C#N)/C=C/c1ccc2ccc([C@@H](C)O)nc2c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is AOXKRLZOURJFEM-MRGNFREOSA-N. The full InChI is InChI=1S/C32H39Cl3N6O6/c1-18(2)26(27(43)37-19(3)28(44)41-14-6-7-24(40-41)29(45)47-17-32(33,34)35)39-30(46)31(5,16-36)13-12-21-8-9-22-10-11-23(20(4)42)38-25(22)15-21/h8-13,15,18-20,24,26,40,42H,6-7,14,17H2,1-5H3,(H,37,43)(H,39,46)/b13-12+/t19-,20+,24-,26?,31?/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 710.06 g/mol, XLogP of 3.89, 11 rotatable bonds, 4 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-[[2-[[(E)-2-cyano-4-[2-[(1R)-1-hydroxyethyl]quinolin-7-yl]-2-methylbut-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 126628800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).