tert-butyl N-[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]carbamate

C27H38N10O6 — CID 175402456

About tert-butyl N-[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]carbamate

tert-butyl N-[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]carbamate (PubChem CID 175402456) has the molecular formula C27H38N10O6 and a molecular weight of 598.67 g/mol. Its IUPAC name is tert-butyl N-[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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[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]carbamate
• PubChem CID: 175402456
• Molecular Formula: C27H38N10O6
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.30
• IUPAC Name: tert-butyl N-[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]carbamate
• SMILES: CCCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C27H38N10O6/c1-8-10-28-24(40)21-32-18(14-36(21)6)31-20(38)9-11-29-23(39)17-12-16(13-35(17)5)30-25(41)22-33-19(15-37(22)7)34-26(42)43-27(2,3)4/h12-15H,8-11H2,1-7H3,(H,28,40)(H,29,39)(H,30,41)(H,31,38)(H,34,42)
• InChIKey: COFWLWAFSIQBMU-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 195.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[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]carbamate?

The IUPAC name of tert-butyl N-[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]carbamate (CID 175402456) is tert-butyl N-[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]carbamate.

What is the SMILES notation for tert-butyl N-[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]carbamate?

The canonical SMILES for tert-butyl N-[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]carbamate is CCCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)OC(C)(C)C)cn3C)cn2C)cn1C.

What is the InChIKey of tert-butyl N-[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]carbamate?

The InChIKey is COFWLWAFSIQBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N10O6/c1-8-10-28-24(40)21-32-18(14-36(21)6)31-20(38)9-11-29-23(39)17-12-16(13-35(17)5)30-25(41)22-33-19(15-37(22)7)34-26(42)43-27(2,3)4/h12-15H,8-11H2,1-7H3,(H,28,40)(H,29,39)(H,30,41)(H,31,38)(H,34,42).

What are the key properties of tert-butyl N-[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]carbamate?

tert-butyl N-[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]carbamate has a molecular weight of 598.67 g/mol, XLogP of 1.99, 11 rotatable bonds, 5 hydrogen bond donors, and 11 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-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate is sourced from PubChem (CID 175402456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).