1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide

C30H40N6O3Si — CID 11478533

IUPAC1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](CCn1ccc2ccc(NC(=O)NCc3ccccc3)cc21)n1cnc(C(N)=O)c1
InChIInChI=1S/C30H40N6O3Si/c1-30(2,3)40(4,5)39-20-25(36-19-26(28(31)37)33-21-36)14-16-35-15-13-23-11-12-24(17-27(23)35)34-29(38)32-18-22-9-7-6-8-10-22/h6-13,15,17,19,21,25H,14,16,18,20H2,1-5H3,(H2,31,37)(H2,32,34,38)/t25-/m1/s1
InChIKeyYYZWGLURDGIHGL-RUZDIDTESA-N
MW560.78 g/mol
LogP5.91
Rot. Bonds11

About 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide

1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide (PubChem CID 11478533) has the molecular formula C30H40N6O3Si and a molecular weight of 560.78 g/mol. Its IUPAC name is 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide
PubChem CID11478533
Molecular FormulaC30H40N6O3Si
Molecular Weight560.78 g/mol
Exact Mass560.29
IUPAC Name1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](CCn1ccc2ccc(NC(=O)NCc3ccccc3)cc21)n1cnc(C(N)=O)c1
InChIInChI=1S/C30H40N6O3Si/c1-30(2,3)40(4,5)39-20-25(36-19-26(28(31)37)33-21-36)14-16-35-15-13-23-11-12-24(17-27(23)35)34-29(38)32-18-22-9-7-6-8-10-22/h6-13,15,17,19,21,25H,14,16,18,20H2,1-5H3,(H2,31,37)(H2,32,34,38)/t25-/m1/s1
InChIKeyYYZWGLURDGIHGL-RUZDIDTESA-N
XLogP5.91
TPSA116.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide (CID 11478533) is 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide is CC(C)(C)[Si](C)(C)OC[C@@H](CCn1ccc2ccc(NC(=O)NCc3ccccc3)cc21)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide?
The InChIKey is YYZWGLURDGIHGL-RUZDIDTESA-N. The full InChI is InChI=1S/C30H40N6O3Si/c1-30(2,3)40(4,5)39-20-25(36-19-26(28(31)37)33-21-36)14-16-35-15-13-23-11-12-24(17-27(23)35)34-29(38)32-18-22-9-7-6-8-10-22/h6-13,15,17,19,21,25H,14,16,18,20H2,1-5H3,(H2,31,37)(H2,32,34,38)/t25-/m1/s1.
What are the key properties of 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide?
1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide has a molecular weight of 560.78 g/mol, XLogP of 5.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[6-(benzylcarbamoylamino)indol-1-yl]-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]imidazole-4-carboxamide is sourced from PubChem (CID 11478533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).