(1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride

C71H116Cl4N10O11Si — CID 161254051

About (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride

(1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride (PubChem CID 161254051) has the molecular formula C71H116Cl4N10O11Si and a molecular weight of 1455.67 g/mol. Its IUPAC name is (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride
• PubChem CID: 161254051
• Molecular Formula: C71H116Cl4N10O11Si
• Molecular Weight: 1455.67 g/mol
• Exact Mass: 1452.73
• IUPAC Name: (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride
• SMILES: C.C=CCC[C@@H](O)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2cccc(C=C)c2)N1)C(C)C.C=CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.C=Cc1cccc([C@@H](C)N)c1.Cl
• InChI: InChI=1S/C31H47N5O5.C29H51Cl3N4O6Si.C10H13N.CH4.ClH/c1-8-10-16-26(37)20(5)28(38)34-27(19(3)4)30(40)33-22(7)31(41)36-17-12-15-25(35-36)29(39)32-21(6)24-14-11-13-23(9-2)18-24;1-11-12-15-22(42-43(9,10)28(6,7)8)19(4)24(37)34-23(18(2)3)25(38)33-20(5)26(39)36-16-13-14-21(35-36)27(40)41-17-29(30,31)32;1-3-9-5-4-6-10(7-9)8(2)11;;/h8-9,11,13-14,18-22,25-27,35,37H,1-2,10,12,15-17H2,3-7H3,(H,32,39)(H,33,40)(H,34,38);11,18-23,35H,1,12-17H2,2-10H3,(H,33,38)(H,34,37);3-8H,1,11H2,2H3;1H4;1H/t20-,21-,22+,25+,26-,27+;19-,20+,21+,22-,23+;8-;;/m111../s1
• InChIKey: NDCOOHGOUQJJGZ-ZUJPVHGBSA-N
• XLogP: 11.05
• TPSA: 291.96 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1455.67
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride?

The IUPAC name of (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride (CID 161254051) is (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride.

What is the SMILES notation for (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride?

The canonical SMILES for (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride is C.C=CCC[C@@H](O)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)N[C@H](C)c2cccc(C=C)c2)N1)C(C)C.C=CCC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@@H](C(=O)OCC(Cl)(Cl)Cl)N1)C(C)C.C=Cc1cccc([C@@H](C)N)c1.Cl.

What is the InChIKey of (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride?

The InChIKey is NDCOOHGOUQJJGZ-ZUJPVHGBSA-N. The full InChI is InChI=1S/C31H47N5O5.C29H51Cl3N4O6Si.C10H13N.CH4.ClH/c1-8-10-16-26(37)20(5)28(38)34-27(19(3)4)30(40)33-22(7)31(41)36-17-12-15-25(35-36)29(39)32-21(6)24-14-11-13-23(9-2)18-24;1-11-12-15-22(42-43(9,10)28(6,7)8)19(4)24(37)34-23(18(2)3)25(38)33-20(5)26(39)36-16-13-14-21(35-36)27(40)41-17-29(30,31)32;1-3-9-5-4-6-10(7-9)8(2)11;;/h8-9,11,13-14,18-22,25-27,35,37H,1-2,10,12,15-17H2,3-7H3,(H,32,39)(H,33,40)(H,34,38);11,18-23,35H,1,12-17H2,2-10H3,(H,33,38)(H,34,37);3-8H,1,11H2,2H3;1H4;1H/t20-,21-,22+,25+,26-,27+;19-,20+,21+,22-,23+;8-;;/m111../s1.

What are the key properties of (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride?

(1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride has a molecular weight of 1455.67 g/mol, XLogP of 11.05, 30 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-(3-ethenylphenyl)ethanamine;(3S)-N-[(1R)-1-(3-ethenylphenyl)ethyl]-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-hydroxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxamide;methane;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-2-[[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate;hydrochloride is sourced from PubChem (CID 161254051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).