[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate

C66H78N24O14 — CID 59050590

About [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate

[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate (PubChem CID 59050590) has the molecular formula C66H78N24O14 and a molecular weight of 1431.50 g/mol. Its IUPAC name is [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate
• PubChem CID: 59050590
• Molecular Formula: C66H78N24O14
• Molecular Weight: 1431.50 g/mol
• Exact Mass: 1430.61
• IUPAC Name: [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate
• SMILES: CCNC(O)Cc1ccc(COC(=O)CNC(=O)Cn2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)CCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)CCCN)cn9C)c[nH]8)cn7C)cn6C)cn5C)cn4C)cn3C)cc2C(C)=O)cc1
• InChI: InChI=1S/C66H78N24O14/c1-9-68-53(94)20-37-14-16-38(17-15-37)35-104-55(96)26-71-54(95)34-90-29-42(22-44(90)36(2)91)75-66(103)59-81-50(33-89(59)8)83-62(99)46-24-41(28-85(46)4)74-64(101)57-79-48(31-87(57)6)77-52(93)13-11-19-69-61(98)45-23-40(27-84(45)3)73-65(102)58-80-49(32-88(58)7)82-60(97)43-21-39(25-70-43)72-63(100)56-78-47(30-86(56)5)76-51(92)12-10-18-67/h14-17,21-25,27-33,53,68,70,94H,9-13,18-20,26,34-35,67H2,1-8H3,(H,69,98)(H,71,95)(H,72,100)(H,73,102)(H,74,101)(H,75,103)(H,76,92)(H,77,93)(H,82,97)(H,83,99)
• InChIKey: YSTMFRBVCAEEQO-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 494.51 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 33
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1431.50
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate?

The IUPAC name of [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate (CID 59050590) is [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate.

What is the SMILES notation for [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate?

The canonical SMILES for [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate is CCNC(O)Cc1ccc(COC(=O)CNC(=O)Cn2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)CCCNC(=O)c6cc(NC(=O)c7nc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)CCCN)cn9C)c[nH]8)cn7C)cn6C)cn5C)cn4C)cn3C)cc2C(C)=O)cc1.

What is the InChIKey of [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate?

The InChIKey is YSTMFRBVCAEEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78N24O14/c1-9-68-53(94)20-37-14-16-38(17-15-37)35-104-55(96)26-71-54(95)34-90-29-42(22-44(90)36(2)91)75-66(103)59-81-50(33-89(59)8)83-62(99)46-24-41(28-85(46)4)74-64(101)57-79-48(31-87(57)6)77-52(93)13-11-19-69-61(98)45-23-40(27-84(45)3)73-65(102)58-80-49(32-88(58)7)82-60(97)43-21-39(25-70-43)72-63(100)56-78-47(30-86(56)5)76-51(92)12-10-18-67/h14-17,21-25,27-33,53,68,70,94H,9-13,18-20,26,34-35,67H2,1-8H3,(H,69,98)(H,71,95)(H,72,100)(H,73,102)(H,74,101)(H,75,103)(H,76,92)(H,77,93)(H,82,97)(H,83,99).

What are the key properties of [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate?

[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate has a molecular weight of 1431.50 g/mol, XLogP of 2.30, 33 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1H-pyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]pyrrol-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 59050590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).