CID 170754682

C27H31N4O6SSi — CID 170754682

IUPAC—
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)CN(C(=O)OC(C)(C)C)[C@H]4COC[C@H]4C[Si])s3)cc21
InChIInChI=1S/C27H31N4O6SSi/c1-27(2,3)37-26(34)31(21-14-35-13-17(21)15-39)12-24(32)29-18(11-28)10-19-6-8-23(38-19)16-5-7-22-20(9-16)30(4)25(33)36-22/h5-9,17-18,21H,10,12-15H2,1-4H3,(H,29,32)/t17-,18-,21-/m0/s1
InChIKeyOXYCTYUQTBZGCK-WFXMLNOXSA-N
MW567.72 g/mol
LogP3.25
Rot. Bonds8

About CID 170754682

CID 170754682 (PubChem CID 170754682) has the molecular formula C27H31N4O6SSi and a molecular weight of 567.72 g/mol.

Molecular Properties

Compound NameCID 170754682
PubChem CID170754682
Molecular FormulaC27H31N4O6SSi
Molecular Weight567.72 g/mol
Exact Mass567.17
IUPAC Name—
SMILESCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)CN(C(=O)OC(C)(C)C)[C@H]4COC[C@H]4C[Si])s3)cc21
InChIInChI=1S/C27H31N4O6SSi/c1-27(2,3)37-26(34)31(21-14-35-13-17(21)15-39)12-24(32)29-18(11-28)10-19-6-8-23(38-19)16-5-7-22-20(9-16)30(4)25(33)36-22/h5-9,17-18,21H,10,12-15H2,1-4H3,(H,29,32)/t17-,18-,21-/m0/s1
InChIKeyOXYCTYUQTBZGCK-WFXMLNOXSA-N
XLogP3.25
TPSA126.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.72
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-[(1S)-1-cyano-2-[5-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)thiophen-2-yl]ethyl]carbamate
CID 162738707
tert-butyl N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamate
CID 118260031
tert-butyl N-[1-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]cyclohexyl]carbamate
CID 170754175
tert-butyl 3-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176948224
tert-butyl (2S,6R)-2-[[(1S)-1-cyano-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-6-ethoxy-1,4-oxazepane-4-carboxylate
CID 163209530
tert-butyl 3-[[(1S)-1-cyano-2-[5-(4-cyanophenyl)thiophen-2-yl]ethyl]carbamoyl]azetidine-1-carboxylate
CID 170754352
tert-butyl N-[3-[2-[[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]carbamate
CID 170754721
N-[1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2-morpholin-3-ylacetamide
CID 170754102
tert-butyl (2S)-2-[[(1S)-1-cyano-2-[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)pyrimidin-5-yl]ethyl]carbamoyl]-1,4-oxazepane-4-carboxylate
CID 162738611
tert-butyl 3-[[1-cyano-2-[5-(1-methyl-2-oxo-3H-indol-6-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123296267
tert-butyl (3S)-3-[[(1S)-1-cyano-2-[5-(1-oxo-3H-2-benzofuran-5-yl)thiophen-2-yl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 129107539
(2R,3aS,6aR)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-2,3,3a,4,6,6a-hexahydro-1H-furo[3,4-b]pyrrole-2-carboxamide
CID 170754294

Frequently Asked Questions

What is the IUPAC name of CID 170754682?
The IUPAC name of CID 170754682 (CID 170754682) is not available.
What is the SMILES notation for CID 170754682?
The canonical SMILES for CID 170754682 is Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)CN(C(=O)OC(C)(C)C)[C@H]4COC[C@H]4C[Si])s3)cc21.
What is the InChIKey of CID 170754682?
The InChIKey is OXYCTYUQTBZGCK-WFXMLNOXSA-N. The full InChI is InChI=1S/C27H31N4O6SSi/c1-27(2,3)37-26(34)31(21-14-35-13-17(21)15-39)12-24(32)29-18(11-28)10-19-6-8-23(38-19)16-5-7-22-20(9-16)30(4)25(33)36-22/h5-9,17-18,21H,10,12-15H2,1-4H3,(H,29,32)/t17-,18-,21-/m0/s1.
What are the key properties of CID 170754682?
CID 170754682 has a molecular weight of 567.72 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170754682 is sourced from PubChem (CID 170754682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).