tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate

C38H49N15O8 — CID 175981974

About tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 175981974) has the molecular formula C38H49N15O8 and a molecular weight of 843.91 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate
• PubChem CID: 175981974
• Molecular Formula: C38H49N15O8
• Molecular Weight: 843.91 g/mol
• Exact Mass: 843.39
• IUPAC Name: tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate
• SMILES: Cn1cnc(NC(=O)[C@@H](CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)NC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C38H49N15O8/c1-38(2,3)61-37(60)45-24(32(55)48-27-19-49(4)21-42-27)9-11-40-33(56)25-16-23(18-52(25)7)44-36(59)31-47-28(20-53(31)8)46-29(54)10-12-41-34(57)26-15-22(17-51(26)6)43-35(58)30-39-13-14-50(30)5/h13-21,24H,9-12H2,1-8H3,(H,40,56)(H,41,57)(H,43,58)(H,44,59)(H,45,60)(H,46,54)(H,48,55)/t24-/m1/s1
• InChIKey: PWPBCUWOVRILTE-XMMPIXPASA-N
• XLogP: 1.48
• TPSA: 276.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	843.91
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate (CID 175981974) is tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate is Cn1cnc(NC(=O)[C@@H](CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)NC(=O)OC(C)(C)C)c1.

What is the InChIKey of tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate?

The InChIKey is PWPBCUWOVRILTE-XMMPIXPASA-N. The full InChI is InChI=1S/C38H49N15O8/c1-38(2,3)61-37(60)45-24(32(55)48-27-19-49(4)21-42-27)9-11-40-33(56)25-16-23(18-52(25)7)44-36(59)31-47-28(20-53(31)8)46-29(54)10-12-41-34(57)26-15-22(17-51(26)6)43-35(58)30-39-13-14-50(30)5/h13-21,24H,9-12H2,1-8H3,(H,40,56)(H,41,57)(H,43,58)(H,44,59)(H,45,60)(H,46,54)(H,48,55)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 843.91 g/mol, XLogP of 1.48, 16 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 175981974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).