4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate

C88H109N21O18 — CID 158973943

About 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate

4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate (PubChem CID 158973943) has the molecular formula C88H109N21O18 and a molecular weight of 1748.97 g/mol. Its IUPAC name is 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate.

Molecular Properties

• Compound Name: 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate
• PubChem CID: 158973943
• Molecular Formula: C88H109N21O18
• Molecular Weight: 1748.97 g/mol
• Exact Mass: 1747.83
• IUPAC Name: 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate
• SMILES: CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCCC(=O)Nc4cc(C(=O)Nc5cc(C(C)=O)n(C)c5)n(C)c4)n(C)c3)n2)n1.CCNC(=O)Cc1ccc(COC(=O)CC)cc1.CCNC(=O)Cc1ccc(COC(=O)CNC(=O)c2cc(C)c[nH]2)cc1.CCNC(=O)Cc1ccc(COC(=O)CNC(=O)c2cc(NC)cn2C)cc1
• InChI: InChI=1S/C35H41N13O7.C20H26N4O4.C19H23N3O4.C14H19NO3/c1-19(49)24-11-22(15-44(24)3)39-33(53)26-12-21(14-46(26)5)38-29(51)9-8-10-36-32(52)25-13-23(16-45(25)4)40-34(54)30-42-28(18-48(30)7)43-35(55)31-41-27(17-47(31)6)37-20(2)50;1-4-22-18(25)9-14-5-7-15(8-6-14)13-28-19(26)11-23-20(27)17-10-16(21-2)12-24(17)3;1-3-20-17(23)9-14-4-6-15(7-5-14)12-26-18(24)11-22-19(25)16-8-13(2)10-21-16;1-3-14(17)18-10-12-7-5-11(6-8-12)9-13(16)15-4-2/h11-18H,8-10H2,1-7H3,(H,36,52)(H,37,50)(H,38,51)(H,39,53)(H,40,54)(H,43,55);5-8,10,12,21H,4,9,11,13H2,1-3H3,(H,22,25)(H,23,27);4-8,10,21H,3,9,11-12H2,1-2H3,(H,20,23)(H,22,25);5-8H,3-4,9-10H2,1-2H3,(H,15,16)
• InChIKey: JODNQVSNHAXAKI-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 499.25 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1748.97
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate?

The IUPAC name of 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate (CID 158973943) is 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate.

What is the SMILES notation for 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate?

The canonical SMILES for 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate is CC(=O)Nc1cn(C)c(C(=O)Nc2cn(C)c(C(=O)Nc3cc(C(=O)NCCCC(=O)Nc4cc(C(=O)Nc5cc(C(C)=O)n(C)c5)n(C)c4)n(C)c3)n2)n1.CCNC(=O)Cc1ccc(COC(=O)CC)cc1.CCNC(=O)Cc1ccc(COC(=O)CNC(=O)c2cc(C)c[nH]2)cc1.CCNC(=O)Cc1ccc(COC(=O)CNC(=O)c2cc(NC)cn2C)cc1.

What is the InChIKey of 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate?

The InChIKey is JODNQVSNHAXAKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N13O7.C20H26N4O4.C19H23N3O4.C14H19NO3/c1-19(49)24-11-22(15-44(24)3)39-33(53)26-12-21(14-46(26)5)38-29(51)9-8-10-36-32(52)25-13-23(16-45(25)4)40-34(54)30-42-28(18-48(30)7)43-35(55)31-41-27(17-47(31)6)37-20(2)50;1-4-22-18(25)9-14-5-7-15(8-6-14)13-28-19(26)11-23-20(27)17-10-16(21-2)12-24(17)3;1-3-20-17(23)9-14-4-6-15(7-5-14)12-26-18(24)11-22-19(25)16-8-13(2)10-21-16;1-3-14(17)18-10-12-7-5-11(6-8-12)9-13(16)15-4-2/h11-18H,8-10H2,1-7H3,(H,36,52)(H,37,50)(H,38,51)(H,39,53)(H,40,54)(H,43,55);5-8,10,12,21H,4,9,11,13H2,1-3H3,(H,22,25)(H,23,27);4-8,10,21H,3,9,11-12H2,1-2H3,(H,20,23)(H,22,25);5-8H,3-4,9-10H2,1-2H3,(H,15,16).

What are the key properties of 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate?

4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate has a molecular weight of 1748.97 g/mol, XLogP of 6.75, 37 rotatable bonds, 13 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-[2-[[5-[[4-[[5-[(5-acetyl-1-methylpyrrol-3-yl)carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[1-methyl-4-(methylamino)pyrrole-2-carbonyl]amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[(4-methyl-1H-pyrrole-2-carbonyl)amino]acetate;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl propanoate is sourced from PubChem (CID 158973943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).