4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

C39H51N17O8 — CID 170777382

About 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide

4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (PubChem CID 170777382) has the molecular formula C39H51N17O8 and a molecular weight of 885.95 g/mol. Its IUPAC name is 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
• PubChem CID: 170777382
• Molecular Formula: C39H51N17O8
• Molecular Weight: 885.95 g/mol
• Exact Mass: 885.41
• IUPAC Name: 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide
• SMILES: CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(N)cn5C)cn4C)cn3C)c(C)[nH]2)cn1C
• InChI: InChI=1S/C39H51N17O8/c1-7-11-41-29(57)8-12-44-37(62)32-51-27(19-55(32)5)49-30(58)9-13-42-35(60)24-16-23(21(2)45-24)47-39(64)34-52-28(20-56(34)6)50-31(59)10-14-43-36(61)25-15-22(17-53(25)3)46-38(63)33-48-26(40)18-54(33)4/h15-20,45H,7-14,40H2,1-6H3,(H,41,57)(H,42,60)(H,43,61)(H,44,62)(H,46,63)(H,47,64)(H,49,58)(H,50,59)
• InChIKey: BNGQCRIPBQTAAE-UHFFFAOYSA-N
• XLogP: 0.11
• TPSA: 333.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	885.95
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The IUPAC name of 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide (CID 170777382) is 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide.

What is the SMILES notation for 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The canonical SMILES for 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2cc(NC(=O)c3nc(NC(=O)CCNC(=O)c4cc(NC(=O)c5nc(N)cn5C)cn4C)cn3C)c(C)[nH]2)cn1C.

What is the InChIKey of 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

The InChIKey is BNGQCRIPBQTAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N17O8/c1-7-11-41-29(57)8-12-44-37(62)32-51-27(19-55(32)5)49-30(58)9-13-42-35(60)24-16-23(21(2)45-24)47-39(64)34-52-28(20-56(34)6)50-31(59)10-14-43-36(61)25-15-22(17-53(25)3)46-38(63)33-48-26(40)18-54(33)4/h15-20,45H,7-14,40H2,1-6H3,(H,41,57)(H,42,60)(H,43,61)(H,44,62)(H,46,63)(H,47,64)(H,49,58)(H,50,59).

What are the key properties of 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide?

4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide has a molecular weight of 885.95 g/mol, XLogP of 0.11, 20 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-methyl-N-[1-methyl-5-[[3-[[1-methyl-2-[[2-methyl-5-[[3-[[1-methyl-2-[[3-oxo-3-(propylamino)propyl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1H-pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]imidazole-2-carboxamide is sourced from PubChem (CID 170777382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).