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

C38H65N3O6Si — CID 168856150

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(C3CC(C)(C)C(C)(C)C3)c2)NC(=O)OC(C)(C)C)N1
InChIInChI=1S/C38H65N3O6Si/c1-24(2)48(25(3)4,26(5)6)47-30-19-27(18-28(21-30)29-22-37(10,11)38(12,13)23-29)20-32(39-35(44)46-36(7,8)9)33(42)41-17-15-16-31(40-41)34(43)45-14/h18-19,21,24-26,29,31-32,40H,15-17,20,22-23H2,1-14H3,(H,39,44)/t31-,32-/m0/s1
InChIKeyHQEUCTVHODINLW-ACHIHNKUSA-N
MW688.04 g/mol
LogP8.28
Rot. Bonds11

About 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

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 (PubChem CID 168856150) has the molecular formula C38H65N3O6Si and a molecular weight of 688.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID168856150
Molecular FormulaC38H65N3O6Si
Molecular Weight688.04 g/mol
Exact Mass687.46
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(C3CC(C)(C)C(C)(C)C3)c2)NC(=O)OC(C)(C)C)N1
InChIInChI=1S/C38H65N3O6Si/c1-24(2)48(25(3)4,26(5)6)47-30-19-27(18-28(21-30)29-22-37(10,11)38(12,13)23-29)20-32(39-35(44)46-36(7,8)9)33(42)41-17-15-16-31(40-41)34(43)45-14/h18-19,21,24-26,29,31-32,40H,15-17,20,22-23H2,1-14H3,(H,39,44)/t31-,32-/m0/s1
InChIKeyHQEUCTVHODINLW-ACHIHNKUSA-N
XLogP8.28
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.04
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
methyl (3S)-1-[(2S)-3-[3-(difluoromethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
CID 156678993
methyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-methyl-1,3-thiazol-2-yl)propanoyl]diazinane-3-carboxylate
CID 168856109
methyl (3S)-1-[(2S)-3-[3-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoyl]diazinane-3-carboxylate
CID 101179015
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
(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
methyl 1-[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoyl]amino]-3-(3-hydroxyphenyl)propanoyl]diazinane-3-carboxylate
CID 163448272
methyl 1-[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-propan-2-ylpentanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 123693599
1-O,2-O-ditert-butyl 3-O-(2,2,2-trichloroethyl) (3S)-diazinane-1,2,3-tricarboxylate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid;2,2,2-trichloroethyl (3S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]diazinane-3-carboxylate
CID 159438516
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
methyl (3S)-1-[(2S)-3-[4-[3-(3-hydroxy-2,2-dimethylpropyl)-2-[2-[(1S)-1-methoxyethyl]-5-morpholin-4-yl-3-pyridinyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylate
CID 176722669
methyl (3S)-1-[(2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylate
CID 163607557

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CCCN(C(=O)[C@H](Cc2cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(C3CC(C)(C)C(C)(C)C3)c2)NC(=O)OC(C)(C)C)N1.
What is the InChIKey of 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?
The InChIKey is HQEUCTVHODINLW-ACHIHNKUSA-N. The full InChI is InChI=1S/C38H65N3O6Si/c1-24(2)48(25(3)4,26(5)6)47-30-19-27(18-28(21-30)29-22-37(10,11)38(12,13)23-29)20-32(39-35(44)46-36(7,8)9)33(42)41-17-15-16-31(40-41)34(43)45-14/h18-19,21,24-26,29,31-32,40H,15-17,20,22-23H2,1-14H3,(H,39,44)/t31-,32-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 688.04 g/mol, XLogP of 8.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168856150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).