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

C71H88Cl6N12O13 — CID 157451343

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

(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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 157451343) has the molecular formula C71H88Cl6N12O13 and a molecular weight of 1530.27 g/mol. Its IUPAC name is (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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 Name: (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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: 157451343
• Molecular Formula: C71H88Cl6N12O13
• Molecular Weight: 1530.27 g/mol
• Exact Mass: 1526.47
• IUPAC Name: (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate
• SMILES: C.C[C@@H](O)c1ccc2cnc(/C=C/C(C)(C)C(=O)O)cc2c1.C[C@H](NC(=O)[C@@H](N)Cc1cccnc1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
• InChI: InChI=1S/C35H41Cl3N6O6.C18H24Cl3N5O4.C17H19NO3.CH4/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;1-11(24-15(27)13(22)8-12-4-2-6-23-9-12)16(28)26-7-3-5-14(25-26)17(29)30-10-18(19,20)21;1-11(19)12-4-5-13-10-18-15(9-14(13)8-12)6-7-17(2,3)16(20)21;/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);2,4,6,9,11,13-14,25H,3,5,7-8,10,22H2,1H3,(H,24,27);4-11,19H,1-3H3,(H,20,21);1H4/b12-11+;;7-6+;/t21-,22+,28-,29-;11-,13-,14-;11-;/m001./s1
• InChIKey: BSVKJMKWHJGLHH-XFJKVNNRSA-N
• XLogP: 9.28
• TPSA: 359.92 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1530.27
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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 (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 157451343) is (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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 (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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 (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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[C@@H](O)c1ccc2cnc(/C=C/C(C)(C)C(=O)O)cc2c1.C[C@H](NC(=O)[C@@H](N)Cc1cccnc1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.C[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)C(C)(C)/C=C/c1cc2cc([C@@H](C)O)ccc2cn1)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.

What is the InChIKey of (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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 BSVKJMKWHJGLHH-XFJKVNNRSA-N. The full InChI is InChI=1S/C35H41Cl3N6O6.C18H24Cl3N5O4.C17H19NO3.CH4/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;1-11(24-15(27)13(22)8-12-4-2-6-23-9-12)16(28)26-7-3-5-14(25-26)17(29)30-10-18(19,20)21;1-11(19)12-4-5-13-10-18-15(9-14(13)8-12)6-7-17(2,3)16(20)21;/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);2,4,6,9,11,13-14,25H,3,5,7-8,10,22H2,1H3,(H,24,27);4-11,19H,1-3H3,(H,20,21);1H4/b12-11+;;7-6+;/t21-,22+,28-,29-;11-,13-,14-;11-;/m001./s1.

What are the key properties of (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoyl]amino]-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate?

(E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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 1530.27 g/mol, XLogP of 9.28, 23 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]-2,2-dimethylbut-3-enoic acid;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]propanoyl]diazinane-3-carboxylate;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(E)-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 157451343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).