[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate

C33H50N4O11SSi — CID 178027603

IUPAC[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate
SMILESCc1cn(COC(=O)C2CC(CO[N+](=O)[O-])(CO[Si](C)(C)C(C)(C)C)C2)c(=O)c2cccc(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C33H50N4O11SSi/c1-22-17-35(21-45-29(39)23-15-33(16-23,19-46-37(41)42)20-47-50(8,9)32(5,6)7)28(38)25-11-10-12-26(27(22)25)49(43,44)36-14-13-24(18-36)34-30(40)48-31(2,3)4/h10-12,17,23-24H,13-16,18-21H2,1-9H3,(H,34,40)/t23?,24-,33?/m0/s1
InChIKeyDOCLTWUGYSQLFF-WKPOEOEHSA-N
MW738.93 g/mol
LogP4.72
Rot. Bonds12

About [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate

[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate (PubChem CID 178027603) has the molecular formula C33H50N4O11SSi and a molecular weight of 738.93 g/mol. Its IUPAC name is [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate.

Molecular Properties

Compound Name[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate
PubChem CID178027603
Molecular FormulaC33H50N4O11SSi
Molecular Weight738.93 g/mol
Exact Mass738.30
IUPAC Name[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate
SMILESCc1cn(COC(=O)C2CC(CO[N+](=O)[O-])(CO[Si](C)(C)C(C)(C)C)C2)c(=O)c2cccc(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c12
InChIInChI=1S/C33H50N4O11SSi/c1-22-17-35(21-45-29(39)23-15-33(16-23,19-46-37(41)42)20-47-50(8,9)32(5,6)7)28(38)25-11-10-12-26(27(22)25)49(43,44)36-14-13-24(18-36)34-30(40)48-31(2,3)4/h10-12,17,23-24H,13-16,18-21H2,1-9H3,(H,34,40)/t23?,24-,33?/m0/s1
InChIKeyDOCLTWUGYSQLFF-WKPOEOEHSA-N
XLogP4.72
TPSA185.61 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.93
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate?
The IUPAC name of [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate (CID 178027603) is [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate.
What is the SMILES notation for [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate?
The canonical SMILES for [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate is Cc1cn(COC(=O)C2CC(CO[N+](=O)[O-])(CO[Si](C)(C)C(C)(C)C)C2)c(=O)c2cccc(S(=O)(=O)N3CC[C@H](NC(=O)OC(C)(C)C)C3)c12.
What is the InChIKey of [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate?
The InChIKey is DOCLTWUGYSQLFF-WKPOEOEHSA-N. The full InChI is InChI=1S/C33H50N4O11SSi/c1-22-17-35(21-45-29(39)23-15-33(16-23,19-46-37(41)42)20-47-50(8,9)32(5,6)7)28(38)25-11-10-12-26(27(22)25)49(43,44)36-14-13-24(18-36)34-30(40)48-31(2,3)4/h10-12,17,23-24H,13-16,18-21H2,1-9H3,(H,34,40)/t23?,24-,33?/m0/s1.
What are the key properties of [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate?
[4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate has a molecular weight of 738.93 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]sulfonyl-1-oxoisoquinolin-2-yl]methyl 3-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(nitrooxymethyl)cyclobutane-1-carboxylate is sourced from PubChem (CID 178027603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).