tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate

C26H35N7O6 — CID 161003054

About tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate

tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate (PubChem CID 161003054) has the molecular formula C26H35N7O6 and a molecular weight of 541.61 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate
• PubChem CID: 161003054
• Molecular Formula: C26H35N7O6
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.26
• IUPAC Name: tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate
• SMILES: Cn1cc(NC(=O)c2cc(CC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cn2C)cc1C(=O)NCCCO
• InChI: InChI=1S/C26H35N7O6/c1-26(2,3)39-25(38)30-21-15-33(6)22(29-21)20(35)11-16-10-18(31(4)13-16)24(37)28-17-12-19(32(5)14-17)23(36)27-8-7-9-34/h10,12-15,34H,7-9,11H2,1-6H3,(H,27,36)(H,28,37)(H,30,38)
• InChIKey: TXPTZXDFIJURFI-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 161.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate (CID 161003054) is tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate is Cn1cc(NC(=O)c2cc(CC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cn2C)cc1C(=O)NCCCO.

What is the InChIKey of tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate?

The InChIKey is TXPTZXDFIJURFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O6/c1-26(2,3)39-25(38)30-21-15-33(6)22(29-21)20(35)11-16-10-18(31(4)13-16)24(37)28-17-12-19(32(5)14-17)23(36)27-8-7-9-34/h10,12-15,34H,7-9,11H2,1-6H3,(H,27,36)(H,28,37)(H,30,38).

What are the key properties of tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate?

tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate has a molecular weight of 541.61 g/mol, XLogP of 2.23, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[5-[[5-(3-hydroxypropylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]carbamate is sourced from PubChem (CID 161003054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).