(3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

C70H87Cl3N10O12 — CID 157382082

IUPAC(3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(C)[C@H](NC(=O)C(C)(C)c1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.CC(C)[C@H](NC(=O)C(C)(C)c1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C36H44Cl3N5O6.C34H43N5O6/c1-20(2)30(31(46)41-21(3)32(47)44-14-8-11-28(43-44)33(48)50-19-36(37,38)39)42-34(49)35(5,6)27-10-7-9-24(16-27)29-17-26-15-23(22(4)45)12-13-25(26)18-40-29;1-19(2)29(30(41)36-20(3)31(42)39-14-8-11-27(38-39)32(43)44)37-33(45)34(5,6)26-10-7-9-23(16-26)28-17-25-15-22(21(4)40)12-13-24(25)18-35-28/h7,9-10,12-13,15-18,20-22,28,30,43,45H,8,11,14,19H2,1-6H3,(H,41,46)(H,42,49);7,9-10,12-13,15-21,27,29,38,40H,8,11,14H2,1-6H3,(H,36,41)(H,37,45)(H,43,44)/t21-,22+,28-,30-;20-,21+,27-,29-/m00/s1
InChIKeyBKZQKYKOLKPLGJ-OHGUKHIUSA-N
MW1366.88 g/mol
LogP8.75
Rot. Bonds21

About (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate

(3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 157382082) has the molecular formula C70H87Cl3N10O12 and a molecular weight of 1366.88 g/mol. Its IUPAC name is (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name(3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID157382082
Molecular FormulaC70H87Cl3N10O12
Molecular Weight1366.88 g/mol
Exact Mass1364.56
IUPAC Name(3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESCC(C)[C@H](NC(=O)C(C)(C)c1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.CC(C)[C@H](NC(=O)C(C)(C)c1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1
InChIInChI=1S/C36H44Cl3N5O6.C34H43N5O6/c1-20(2)30(31(46)41-21(3)32(47)44-14-8-11-28(43-44)33(48)50-19-36(37,38)39)42-34(49)35(5,6)27-10-7-9-24(16-27)29-17-26-15-23(22(4)45)12-13-25(26)18-40-29;1-19(2)29(30(41)36-20(3)31(42)39-14-8-11-27(38-39)32(43)44)37-33(45)34(5,6)26-10-7-9-23(16-26)28-17-25-15-22(21(4)40)12-13-24(25)18-35-28/h7,9-10,12-13,15-18,20-22,28,30,43,45H,8,11,14,19H2,1-6H3,(H,41,46)(H,42,49);7,9-10,12-13,15-21,27,29,38,40H,8,11,14H2,1-6H3,(H,36,41)(H,37,45)(H,43,44)/t21-,22+,28-,30-;20-,21+,27-,29-/m00/s1
InChIKeyBKZQKYKOLKPLGJ-OHGUKHIUSA-N
XLogP8.75
TPSA310.92 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001366.88
LogP ≤ 58.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 157382082) is (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is CC(C)[C@H](NC(=O)C(C)(C)c1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)O)N1.CC(C)[C@H](NC(=O)C(C)(C)c1cccc(-c2cc3cc([C@@H](C)O)ccc3cn2)c1)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1.
What is the InChIKey of (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is BKZQKYKOLKPLGJ-OHGUKHIUSA-N. The full InChI is InChI=1S/C36H44Cl3N5O6.C34H43N5O6/c1-20(2)30(31(46)41-21(3)32(47)44-14-8-11-28(43-44)33(48)50-19-36(37,38)39)42-34(49)35(5,6)27-10-7-9-24(16-27)29-17-26-15-23(22(4)45)12-13-25(26)18-40-29;1-19(2)29(30(41)36-20(3)31(42)39-14-8-11-27(38-39)32(43)44)37-33(45)34(5,6)26-10-7-9-23(16-26)28-17-25-15-22(21(4)40)12-13-24(25)18-35-28/h7,9-10,12-13,15-18,20-22,28,30,43,45H,8,11,14,19H2,1-6H3,(H,41,46)(H,42,49);7,9-10,12-13,15-21,27,29,38,40H,8,11,14H2,1-6H3,(H,36,41)(H,37,45)(H,43,44)/t21-,22+,28-,30-;20-,21+,27-,29-/m00/s1.
What are the key properties of (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate?
(3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 1366.88 g/mol, XLogP of 8.75, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[2-[3-[6-[(1R)-1-hydroxyethyl]isoquinolin-3-yl]phenyl]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 157382082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).