(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

C37H56N4O7SSi — CID 89388776

IUPAC(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC=Cc1ccc(COC(=O)[C@@H]2CCCN(C(=O)[C@H](Cc3cccc(O[Si](C)(C)C(C)(C)C)c3)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N2)s1
InChIInChI=1S/C37H56N4O7SSi/c1-12-27-18-19-28(49-27)23-46-34(44)29-17-14-20-41(40-29)33(43)30(38-32(42)31(24(2)3)39-35(45)47-36(4,5)6)22-25-15-13-16-26(21-25)48-50(10,11)37(7,8)9/h12-13,15-16,18-19,21,24,29-31,40H,1,14,17,20,22-23H2,2-11H3,(H,38,42)(H,39,45)/t29-,30-,31-/m0/s1
InChIKeyWMDBMBNDPPJXFT-CHQNGUEUSA-N
MW729.03 g/mol
LogP6.59
Rot. Bonds13

About (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate

(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (PubChem CID 89388776) has the molecular formula C37H56N4O7SSi and a molecular weight of 729.03 g/mol. Its IUPAC name is (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.

Molecular Properties

Compound Name(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
PubChem CID89388776
Molecular FormulaC37H56N4O7SSi
Molecular Weight729.03 g/mol
Exact Mass728.36
IUPAC Name(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
SMILESC=Cc1ccc(COC(=O)[C@@H]2CCCN(C(=O)[C@H](Cc3cccc(O[Si](C)(C)C(C)(C)C)c3)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N2)s1
InChIInChI=1S/C37H56N4O7SSi/c1-12-27-18-19-28(49-27)23-46-34(44)29-17-14-20-41(40-29)33(43)30(38-32(42)31(24(2)3)39-35(45)47-36(4,5)6)22-25-15-13-16-26(21-25)48-50(10,11)37(7,8)9/h12-13,15-16,18-19,21,24,29-31,40H,1,14,17,20,22-23H2,2-11H3,(H,38,42)(H,39,45)/t29-,30-,31-/m0/s1
InChIKeyWMDBMBNDPPJXFT-CHQNGUEUSA-N
XLogP6.59
TPSA135.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.03
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-[(3S)-3-[(3-iodophenyl)methylcarbamoyl]diazinan-1-yl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67959575
tert-butyl N-[(2S)-1-[[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67959632
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
methyl (3S)-1-[(2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]diazinane-3-carboxylate
CID 101179015
(3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-2-[[(2R,3R)-3-methoxy-2-methylhept-6-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid
CID 67958041
methyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoyl]diazinane-3-carboxylate
CID 175291898
(2S)-N-[(2S)-1-[3-(1-hydroxyethenyl)diazinan-1-yl]-3-(3-hydroxyphenyl)-1-oxopropan-2-yl]-3-methyl-2-(2-methylpropanoylamino)butanamide
CID 121479790
2,2,2-trichloroethyl (3S)-1-[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 86706028
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3,3,4,4-tetramethylcyclopentyl)-5-tri(propan-2-yl)silyloxyphenyl]propanoyl]diazinane-3-carboxylate
CID 168856150
methyl (3S)-1-[(2S)-3-(3-hydroxyphenyl)-2-[[(2S)-3-methyl-2-[[2-(3-methyl-2,5-dioxopyrrol-1-yl)acetyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 154954503
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate
CID 168856109
propan-2-yl 1-[3-(3-hydroxyphenyl)-2-[[3-methyl-2-[[2-methyl-3-[2-(4-methyl-1-phenylpentan-3-yl)oxycarbonyl-1-(3,3,4-trimethyl-2-oxopentanoyl)piperidin-4-yl]propanoyl]amino]butanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 135291170

Frequently Asked Questions

What is the IUPAC name of (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The IUPAC name of (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate (CID 89388776) is (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate.
What is the SMILES notation for (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The canonical SMILES for (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is C=Cc1ccc(COC(=O)[C@@H]2CCCN(C(=O)[C@H](Cc3cccc(O[Si](C)(C)C(C)(C)C)c3)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)N2)s1.
What is the InChIKey of (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
The InChIKey is WMDBMBNDPPJXFT-CHQNGUEUSA-N. The full InChI is InChI=1S/C37H56N4O7SSi/c1-12-27-18-19-28(49-27)23-46-34(44)29-17-14-20-41(40-29)33(43)30(38-32(42)31(24(2)3)39-35(45)47-36(4,5)6)22-25-15-13-16-26(21-25)48-50(10,11)37(7,8)9/h12-13,15-16,18-19,21,24,29-31,40H,1,14,17,20,22-23H2,2-11H3,(H,38,42)(H,39,45)/t29-,30-,31-/m0/s1.
What are the key properties of (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate?
(5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate has a molecular weight of 729.03 g/mol, XLogP of 6.59, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethenylthiophen-2-yl)methyl (3S)-1-[(2S)-3-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]diazinane-3-carboxylate is sourced from PubChem (CID 89388776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).