[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid

C23H36N6O5Si — CID 174056567

About [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid

[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid (PubChem CID 174056567) has the molecular formula C23H36N6O5Si and a molecular weight of 504.66 g/mol. Its IUPAC name is [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid
• PubChem CID: 174056567
• Molecular Formula: C23H36N6O5Si
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.25
• IUPAC Name: [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid
• SMILES: CC(C)(C)[Si](C)(C)OCc1nccn1-c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)O)cc1
• InChI: InChI=1S/C23H36N6O5Si/c1-23(2,3)35(4,5)34-15-19-25-13-14-29(19)17-10-8-16(9-11-17)27-20(30)18(28-22(32)33)7-6-12-26-21(24)31/h8-11,13-14,18,28H,6-7,12,15H2,1-5H3,(H,27,30)(H,32,33)(H3,24,26,31)/t18-/m0/s1
• InChIKey: VROGWDCVLXJSKM-SFHVURJKSA-N
• XLogP: 3.42
• TPSA: 160.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid (CID 174056567) is [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid is CC(C)(C)[Si](C)(C)OCc1nccn1-c1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)O)cc1.

What is the InChIKey of [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid?

The InChIKey is VROGWDCVLXJSKM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H36N6O5Si/c1-23(2,3)35(4,5)34-15-19-25-13-14-29(19)17-10-8-16(9-11-17)27-20(30)18(28-22(32)33)7-6-12-26-21(24)31/h8-11,13-14,18,28H,6-7,12,15H2,1-5H3,(H,27,30)(H,32,33)(H3,24,26,31)/t18-/m0/s1.

What are the key properties of [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid?

[(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid has a molecular weight of 504.66 g/mol, XLogP of 3.42, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazol-1-yl]anilino]-5-(carbamoylamino)-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 174056567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).