methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate

C104H129N25O20 — CID 58330268

About methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate

methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate (PubChem CID 58330268) has the molecular formula C104H129N25O20 and a molecular weight of 2049.33 g/mol. Its IUPAC name is methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate.

Molecular Properties

• Compound Name: methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate
• PubChem CID: 58330268
• Molecular Formula: C104H129N25O20
• Molecular Weight: 2049.33 g/mol
• Exact Mass: 2047.98
• IUPAC Name: methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate
• SMILES: COC(=O)CCCCCCC(=O)Nc1ccc(C(=O)NCCC(=O)NCCC(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCC(=O)Cc7cn(C)c(C(=O)Cc8cn(C)c(C(=O)Cc9cn(C)c(C(=O)CCCC(=O)Cc%10cc(C(=O)Cc%11cn(C)c(C(=O)CCCC(=O)CCCCN(C)C)n%11)n(C)c%10)n9)n8)n7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)cc1
• InChI: InChI=1S/C104H129N25O20/c1-119(2)42-19-18-23-76(130)24-20-27-85(133)95-113-73(61-126(95)9)51-87(135)79-44-64(54-120(79)3)43-77(131)25-21-28-86(134)96-114-74(62-127(96)10)52-89(137)98-115-75(63-129(98)12)53-88(136)97-112-67(60-128(97)11)45-78(132)26-22-38-106-100(144)80-48-70(57-121(80)4)117-104(148)84-50-72(59-125(84)8)118-103(147)83-47-69(56-124(83)7)111-93(141)37-41-108-101(145)81-49-71(58-122(81)5)116-102(146)82-46-68(55-123(82)6)110-92(140)36-39-105-90(138)35-40-107-99(143)65-31-33-66(34-32-65)109-91(139)29-16-14-15-17-30-94(142)149-13/h31-34,44,46-50,54-63H,14-30,35-43,45,51-53H2,1-13H3,(H,105,138)(H,106,144)(H,107,143)(H,108,145)(H,109,139)(H,110,140)(H,111,141)(H,116,146)(H,117,148)(H,118,147)
• InChIKey: MWHRNXRPNNMIIY-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 557.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 60
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2049.33
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate?

The IUPAC name of methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate (CID 58330268) is methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate.

What is the SMILES notation for methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate?

The canonical SMILES for methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc(C(=O)NCCC(=O)NCCC(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC(=O)Nc4cc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)NCCCC(=O)Cc7cn(C)c(C(=O)Cc8cn(C)c(C(=O)Cc9cn(C)c(C(=O)CCCC(=O)Cc%10cc(C(=O)Cc%11cn(C)c(C(=O)CCCC(=O)CCCCN(C)C)n%11)n(C)c%10)n9)n8)n7)n(C)c6)n(C)c5)n(C)c4)n(C)c3)n(C)c2)cc1.

What is the InChIKey of methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate?

The InChIKey is MWHRNXRPNNMIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H129N25O20/c1-119(2)42-19-18-23-76(130)24-20-27-85(133)95-113-73(61-126(95)9)51-87(135)79-44-64(54-120(79)3)43-77(131)25-21-28-86(134)96-114-74(62-127(96)10)52-89(137)98-115-75(63-129(98)12)53-88(136)97-112-67(60-128(97)11)45-78(132)26-22-38-106-100(144)80-48-70(57-121(80)4)117-104(148)84-50-72(59-125(84)8)118-103(147)83-47-69(56-124(83)7)111-93(141)37-41-108-101(145)81-49-71(58-122(81)5)116-102(146)82-46-68(55-123(82)6)110-92(140)36-39-105-90(138)35-40-107-99(143)65-31-33-66(34-32-65)109-91(139)29-16-14-15-17-30-94(142)149-13/h31-34,44,46-50,54-63H,14-30,35-43,45,51-53H2,1-13H3,(H,105,138)(H,106,144)(H,107,143)(H,108,145)(H,109,139)(H,110,140)(H,111,141)(H,116,146)(H,117,148)(H,118,147).

What are the key properties of methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate?

methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate has a molecular weight of 2049.33 g/mol, XLogP of 8.30, 60 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[4-[[3-[[3-[[5-[[5-[[3-[[5-[[5-[[5-[[5-[2-[2-[2-[2-[2-[6-[5-[2-[2-[9-(dimethylamino)-5-oxononanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylpyrrol-3-yl]-5-oxohexanoyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]acetyl]-1-methylimidazol-4-yl]-4-oxopentyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]amino]-3-oxopropyl]carbamoyl]anilino]-8-oxooctanoate is sourced from PubChem (CID 58330268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).