2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C31H40Cl3N5O6 — CID 126629927

IUPAC2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(O)c1cccc(-c2ccc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)nc2)c1
InChIInChI=1S/C31H40Cl3N5O6/c1-18(2)27(28(42)36-19(3)29(43)39-14-6-9-25(38-39)30(44)45-17-31(32,33)34)37-26(41)13-12-24-11-10-23(16-35-24)22-8-5-7-21(15-22)20(4)40/h5,7-8,10-11,15-16,18-20,25,27,38,40H,6,9,12-14,17H2,1-4H3,(H,36,42)(H,37,41)/t19-,20?,25-,27-/m0/s1
InChIKeySPPNYIRIOSUHSZ-YSXYOSSPSA-N
MW685.05 g/mol
LogP3.79
Rot. Bonds12

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 126629927) has the molecular formula C31H40Cl3N5O6 and a molecular weight of 685.05 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID126629927
Molecular FormulaC31H40Cl3N5O6
Molecular Weight685.05 g/mol
Exact Mass683.20
IUPAC Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(O)c1cccc(-c2ccc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)nc2)c1
InChIInChI=1S/C31H40Cl3N5O6/c1-18(2)27(28(42)36-19(3)29(43)39-14-6-9-25(38-39)30(44)45-17-31(32,33)34)37-26(41)13-12-24-11-10-23(16-35-24)22-8-5-7-21(15-22)20(4)40/h5,7-8,10-11,15-16,18-20,25,27,38,40H,6,9,12-14,17H2,1-4H3,(H,36,42)(H,37,41)/t19-,20?,25-,27-/m0/s1
InChIKeySPPNYIRIOSUHSZ-YSXYOSSPSA-N
XLogP3.79
TPSA149.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500685.05
LogP ≤ 53.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-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-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 126629927) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(O)c1cccc(-c2ccc(CCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N3CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N3)C(C)C)nc2)c1.
What is the InChIKey of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is SPPNYIRIOSUHSZ-YSXYOSSPSA-N. The full InChI is InChI=1S/C31H40Cl3N5O6/c1-18(2)27(28(42)36-19(3)29(43)39-14-6-9-25(38-39)30(44)45-17-31(32,33)34)37-26(41)13-12-24-11-10-23(16-35-24)22-8-5-7-21(15-22)20(4)40/h5,7-8,10-11,15-16,18-20,25,27,38,40H,6,9,12-14,17H2,1-4H3,(H,36,42)(H,37,41)/t19-,20?,25-,27-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 685.05 g/mol, XLogP of 3.79, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[3-[5-[3-(1-hydroxyethyl)phenyl]-2-pyridinyl]propanoylamino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 126629927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).