tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate

C41H54N16O9 — CID 166694349

About tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate

tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate (PubChem CID 166694349) has the molecular formula C41H54N16O9 and a molecular weight of 914.99 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
• PubChem CID: 166694349
• Molecular Formula: C41H54N16O9
• Molecular Weight: 914.99 g/mol
• Exact Mass: 914.43
• IUPAC Name: tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
• SMILES: CCCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)OC(C)(C)C)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C41H54N16O9/c1-10-13-42-37(62)32-49-27(20-55(32)7)47-30(58)11-14-43-35(60)25-16-23(18-53(25)5)45-38(63)33-50-28(21-56(33)8)48-31(59)12-15-44-36(61)26-17-24(19-54(26)6)46-39(64)34-51-29(22-57(34)9)52-40(65)66-41(2,3)4/h16-22H,10-15H2,1-9H3,(H,42,62)(H,43,60)(H,44,61)(H,45,63)(H,46,64)(H,47,58)(H,48,59)(H,52,65)
• InChIKey: BYOUQCJTOJCBLS-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 305.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.99
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate?

The IUPAC name of tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate (CID 166694349) is tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate is CCCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(NC(=O)OC(C)(C)C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate?

The InChIKey is BYOUQCJTOJCBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N16O9/c1-10-13-42-37(62)32-49-27(20-55(32)7)47-30(58)11-14-43-35(60)25-16-23(18-53(25)5)45-38(63)33-50-28(21-56(33)8)48-31(59)12-15-44-36(61)26-17-24(19-54(26)6)46-39(64)34-51-29(22-57(34)9)52-40(65)66-41(2,3)4/h16-22H,10-15H2,1-9H3,(H,42,62)(H,43,60)(H,44,61)(H,45,63)(H,46,64)(H,47,58)(H,48,59)(H,52,65).

What are the key properties of tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate?

tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate has a molecular weight of 914.99 g/mol, XLogP of 2.07, 18 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate is sourced from PubChem (CID 166694349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).