3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium

C65H78N22O12+2 — CID 25231207

About 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium

3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium (PubChem CID 25231207) has the molecular formula C65H78N22O12+2 and a molecular weight of 1359.48 g/mol. Its IUPAC name is 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium.

Molecular Properties

• Compound Name: 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium
• PubChem CID: 25231207
• Molecular Formula: C65H78N22O12+2
• Molecular Weight: 1359.48 g/mol
• Exact Mass: 1358.62
• IUPAC Name: 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium
• SMILES: Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@@H]([NH3+])CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCC[NH+](C)CCCNC(=O)c1cccc(C(=O)O)c1
• InChI: InChI=1S/C65H76N22O12/c1-79(18-11-15-68-56(89)37-13-10-14-38(21-37)65(98)99)19-12-16-69-57(90)46-23-40(30-81(46)3)71-59(92)48-25-43(33-83(48)5)74-62(95)51-28-45(35-86(51)8)76-64(97)55-78-52(36-87(55)9)77-53(88)22-39(66)29-70-58(91)47-24-41(31-82(47)4)72-60(93)49-26-42(32-84(49)6)73-61(94)50-27-44(34-85(50)7)75-63(96)54-67-17-20-80(54)2/h10,13-14,17,20-21,23-28,30-36,39H,11-12,15-16,18-19,22,29,66H2,1-9H3,(H,68,89)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,77,88)(H,98,99)/p+2/t39-/m1/s1
• InChIKey: ZRYSGORHOPJRSG-LDLOPFEMSA-P
• XLogP: 1.22
• TPSA: 425.60 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.48
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium?

The IUPAC name of 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium (CID 25231207) is 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium.

What is the SMILES notation for 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium?

The canonical SMILES for 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium is Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4nc(NC(=O)C[C@@H]([NH3+])CNC(=O)c5cc(NC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cc1C(=O)NCCC[NH+](C)CCCNC(=O)c1cccc(C(=O)O)c1.

What is the InChIKey of 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium?

The InChIKey is ZRYSGORHOPJRSG-LDLOPFEMSA-P. The full InChI is InChI=1S/C65H76N22O12/c1-79(18-11-15-68-56(89)37-13-10-14-38(21-37)65(98)99)19-12-16-69-57(90)46-23-40(30-81(46)3)71-59(92)48-25-43(33-83(48)5)74-62(95)51-28-45(35-86(51)8)76-64(97)55-78-52(36-87(55)9)77-53(88)22-39(66)29-70-58(91)47-24-41(31-82(47)4)72-60(93)49-26-42(32-84(49)6)73-61(94)50-27-44(34-85(50)7)75-63(96)54-67-17-20-80(54)2/h10,13-14,17,20-21,23-28,30-36,39H,11-12,15-16,18-19,22,29,66H2,1-9H3,(H,68,89)(H,69,90)(H,70,91)(H,71,92)(H,72,93)(H,73,94)(H,74,95)(H,75,96)(H,76,97)(H,77,88)(H,98,99)/p+2/t39-/m1/s1.

What are the key properties of 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium?

3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium has a molecular weight of 1359.48 g/mol, XLogP of 1.22, 29 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-[[4-[[4-[[(3R)-3-azaniumyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propyl-[3-[(3-carboxybenzoyl)amino]propyl]-methylazanium is sourced from PubChem (CID 25231207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).