2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate

C35H41Cl3N6O6 — CID 123594690

IUPAC2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)C(C)(C)C=Cc1cc2cc([C@@H](C)O)ccc2cn1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C35H41Cl3N6O6/c1-21(31(47)44-14-6-8-28(43-44)32(48)50-20-35(36,37)38)41-30(46)29(15-23-7-5-13-39-18-23)42-33(49)34(3,4)12-11-27-17-26-16-24(22(2)45)9-10-25(26)19-40-27/h5,7,9-13,16-19,21-22,28-29,43,45H,6,8,14-15,20H2,1-4H3,(H,41,46)(H,42,49)/t21-,22+,28-,29-/m0/s1
InChIKeyZAOVSEWUVFQSHG-XPIHVTCWSA-N
MW748.11 g/mol
LogP4.36
Rot. Bonds12

About 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate

2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 123594690) has the molecular formula C35H41Cl3N6O6 and a molecular weight of 748.11 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID123594690
Molecular FormulaC35H41Cl3N6O6
Molecular Weight748.11 g/mol
Exact Mass746.22
IUPAC Name2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)C(C)(C)C=Cc1cc2cc([C@@H](C)O)ccc2cn1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C35H41Cl3N6O6/c1-21(31(47)44-14-6-8-28(43-44)32(48)50-20-35(36,37)38)41-30(46)29(15-23-7-5-13-39-18-23)42-33(49)34(3,4)12-11-27-17-26-16-24(22(2)45)9-10-25(26)19-40-27/h5,7,9-13,16-19,21-22,28-29,43,45H,6,8,14-15,20H2,1-4H3,(H,41,46)(H,42,49)/t21-,22+,28-,29-/m0/s1
InChIKeyZAOVSEWUVFQSHG-XPIHVTCWSA-N
XLogP4.36
TPSA162.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500748.11
LogP ≤ 54.36
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-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 123594690) is 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate is C[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)C(C)(C)C=Cc1cc2cc([C@@H](C)O)ccc2cn1)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-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is ZAOVSEWUVFQSHG-XPIHVTCWSA-N. The full InChI is InChI=1S/C35H41Cl3N6O6/c1-21(31(47)44-14-6-8-28(43-44)32(48)50-20-35(36,37)38)41-30(46)29(15-23-7-5-13-39-18-23)42-33(49)34(3,4)12-11-27-17-26-16-24(22(2)45)9-10-25(26)19-40-27/h5,7,9-13,16-19,21-22,28-29,43,45H,6,8,14-15,20H2,1-4H3,(H,41,46)(H,42,49)/t21-,22+,28-,29-/m0/s1.
What are the key properties of 2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 748.11 g/mol, XLogP of 4.36, 12 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-[[(2S)-2-[[4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 123594690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).