N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide

C107H136N28O23 — CID 58330250

About N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide

N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide (PubChem CID 58330250) has the molecular formula C107H136N28O23 and a molecular weight of 2182.44 g/mol. Its IUPAC name is N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide
• PubChem CID: 58330250
• Molecular Formula: C107H136N28O23
• Molecular Weight: 2182.44 g/mol
• Exact Mass: 2181.03
• IUPAC Name: N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide
• SMILES: CN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2nc(CC(=O)c3nc(CC(=O)CC(=O)c4cc(CC(=O)c5nc(NC(=O)CCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9cc(NC(=O)c%10nc(NC(=O)CCNC(=O)CCNC(=O)CCOCCOCCNC(=O)c%11ccc(NC(=O)CCCCCCC(=O)CO)cc%11)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C
• InChI: InChI=1S/C107H136N28O23/c1-125(2)40-18-17-21-75(137)23-19-24-83(140)78-45-66(55-126(78)3)47-85(142)97-115-74(61-132(97)9)53-87(144)98-114-70(60-131(98)8)49-77(139)54-84(141)79-46-67(56-127(79)4)48-86(143)99-122-88(62-133(99)10)119-94(148)26-20-35-110-103(152)80-51-72(58-129(80)6)117-106(155)100-124-90(64-135(100)12)121-96(150)33-38-111-104(153)81-50-71(57-128(81)5)116-105(154)82-52-73(59-130(82)7)118-107(156)101-123-89(63-134(101)11)120-95(149)32-37-108-91(145)31-36-109-92(146)34-41-157-43-44-158-42-39-112-102(151)68-27-29-69(30-28-68)113-93(147)25-16-14-13-15-22-76(138)65-136/h27-30,45-46,50-52,55-64,136H,13-26,31-44,47-49,53-54,65H2,1-12H3,(H,108,145)(H,109,146)(H,110,152)(H,111,153)(H,112,151)(H,113,147)(H,116,154)(H,117,155)(H,118,156)(H,119,148)(H,120,149)(H,121,150)
• InChIKey: LMRPDLVIYIWOEE-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 641.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 39
• Rotatable Bonds: 67
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2182.44
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide (CID 58330250) is N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide is CN(C)CCCCC(=O)CCCC(=O)c1cc(CC(=O)c2nc(CC(=O)c3nc(CC(=O)CC(=O)c4cc(CC(=O)c5nc(NC(=O)CCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)CCNC(=O)c8cc(NC(=O)c9cc(NC(=O)c%10nc(NC(=O)CCNC(=O)CCNC(=O)CCOCCOCCNC(=O)c%11ccc(NC(=O)CCCCCCC(=O)CO)cc%11)cn%10C)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C.

What is the InChIKey of N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide?

The InChIKey is LMRPDLVIYIWOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H136N28O23/c1-125(2)40-18-17-21-75(137)23-19-24-83(140)78-45-66(55-126(78)3)47-85(142)97-115-74(61-132(97)9)53-87(144)98-114-70(60-131(98)8)49-77(139)54-84(141)79-46-67(56-127(79)4)48-86(143)99-122-88(62-133(99)10)119-94(148)26-20-35-110-103(152)80-51-72(58-129(80)6)117-106(155)100-124-90(64-135(100)12)121-96(150)33-38-111-104(153)81-50-71(57-128(81)5)116-105(154)82-52-73(59-130(82)7)118-107(156)101-123-89(63-134(101)11)120-95(149)32-37-108-91(145)31-36-109-92(146)34-41-157-43-44-158-42-39-112-102(151)68-27-29-69(30-28-68)113-93(147)25-16-14-13-15-22-76(138)65-136/h27-30,45-46,50-52,55-64,136H,13-26,31-44,47-49,53-54,65H2,1-12H3,(H,108,145)(H,109,146)(H,110,152)(H,111,153)(H,112,151)(H,113,147)(H,116,154)(H,117,155)(H,118,156)(H,119,148)(H,120,149)(H,121,150).

What are the key properties of N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide?

N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide has a molecular weight of 2182.44 g/mol, XLogP of 5.67, 67 rotatable bonds, 13 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-[[3-[[2-[[5-[[4-[[2-[2-[5-[4-[2-[2-[2-[2-[5-[9-(dimethylamino)-5-oxononanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-3-oxobutanoyl]-1-methylpyrrol-3-yl]acetyl]-1-methylimidazol-4-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-[3-[3-[3-[2-[2-[[4-[(9-hydroxy-8-oxononanoyl)amino]benzoyl]amino]ethoxy]ethoxy]propanoylamino]propanoylamino]propanoylamino]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 58330250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).