N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

C39H53N19O8 — CID 15602792

About N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide

N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (PubChem CID 15602792) has the molecular formula C39H53N19O8 and a molecular weight of 915.98 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• PubChem CID: 15602792
• Molecular Formula: C39H53N19O8
• Molecular Weight: 915.98 g/mol
• Exact Mass: 915.43
• IUPAC Name: N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
• SMILES: CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2nc(NC(=O)c3nc(NC(=O)CCNC(=O)c4nc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C39H53N19O8/c1-53(2)17-8-12-40-27(59)9-13-42-35(62)31-47-23(19-55(31)4)45-28(60)10-14-44-37(64)33-50-26(22-57(33)6)52-39(66)34-48-24(20-58(34)7)46-29(61)11-15-43-36(63)32-49-25(21-56(32)5)51-38(65)30-41-16-18-54(30)3/h16,18-22H,8-15,17H2,1-7H3,(H,40,59)(H,42,62)(H,43,63)(H,44,64)(H,45,60)(H,46,61)(H,51,65)(H,52,66)
• InChIKey: VSIFFBPWTOLMIQ-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 325.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.98
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The IUPAC name of N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide (CID 15602792) is N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide.

What is the SMILES notation for N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The canonical SMILES for N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is CN(C)CCCNC(=O)CCNC(=O)c1nc(NC(=O)CCNC(=O)c2nc(NC(=O)c3nc(NC(=O)CCNC(=O)c4nc(NC(=O)c5nccn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

The InChIKey is VSIFFBPWTOLMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53N19O8/c1-53(2)17-8-12-40-27(59)9-13-42-35(62)31-47-23(19-55(31)4)45-28(60)10-14-44-37(64)33-50-26(22-57(33)6)52-39(66)34-48-24(20-58(34)7)46-29(61)11-15-43-36(63)32-49-25(21-56(32)5)51-38(65)30-41-16-18-54(30)3/h16,18-22H,8-15,17H2,1-7H3,(H,40,59)(H,42,62)(H,43,63)(H,44,64)(H,45,60)(H,46,61)(H,51,65)(H,52,66).

What are the key properties of N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide?

N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide has a molecular weight of 915.98 g/mol, XLogP of -1.44, 22 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(dimethylamino)propylamino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]imidazole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide is sourced from PubChem (CID 15602792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).