4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid

C65H77N23O14 — CID 59050588

About 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid

4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 59050588) has the molecular formula C65H77N23O14 and a molecular weight of 1404.48 g/mol. Its IUPAC name is 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
• PubChem CID: 59050588
• Molecular Formula: C65H77N23O14
• Molecular Weight: 1404.48 g/mol
• Exact Mass: 1403.60
• IUPAC Name: 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid
• SMILES: CCNC(O)Cc1ccc(COC(=O)CNC(=O)Cn2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)c5nc(NCCCC(=O)c6cc(NC(=O)c7nc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)CCCN)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cc2C(=O)O)cc1
• InChI: InChI=1S/C65H77N23O14/c1-9-67-52(91)20-36-14-16-37(17-15-36)35-102-54(93)25-69-53(92)34-88-29-41(24-45(88)65(100)101)73-64(99)58-78-50(33-87(58)8)80-59(94)43-22-39(27-82(43)3)71-61(96)55-75-47(30-84(55)5)68-19-11-12-46(89)42-21-38(26-81(42)2)70-63(98)57-77-49(32-86(57)7)79-60(95)44-23-40(28-83(44)4)72-62(97)56-76-48(31-85(56)6)74-51(90)13-10-18-66/h14-17,21-24,26-33,52,67-68,91H,9-13,18-20,25,34-35,66H2,1-8H3,(H,69,92)(H,70,98)(H,71,96)(H,72,97)(H,73,99)(H,74,90)(H,79,95)(H,80,94)(H,100,101)
• InChIKey: XOOUDADUYJYGAU-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 474.78 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 33
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.48
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

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-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?

The IUPAC name of 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 59050588) is 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid.

What is the SMILES notation for 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?

The canonical SMILES for 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid is CCNC(O)Cc1ccc(COC(=O)CNC(=O)Cn2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)c5nc(NCCCC(=O)c6cc(NC(=O)c7nc(NC(=O)c8cc(NC(=O)c9nc(NC(=O)CCCN)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cc2C(=O)O)cc1.

What is the InChIKey of 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?

The InChIKey is XOOUDADUYJYGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H77N23O14/c1-9-67-52(91)20-36-14-16-37(17-15-36)35-102-54(93)25-69-53(92)34-88-29-41(24-45(88)65(100)101)73-64(99)58-78-50(33-87(58)8)80-59(94)43-22-39(27-82(43)3)71-61(96)55-75-47(30-84(55)5)68-19-11-12-46(89)42-21-38(26-81(42)2)70-63(98)57-77-49(32-86(57)7)79-60(95)44-23-40(28-83(44)4)72-62(97)56-76-48(31-85(56)6)74-51(90)13-10-18-66/h14-17,21-24,26-33,52,67-68,91H,9-13,18-20,25,34-35,66H2,1-8H3,(H,69,92)(H,70,98)(H,71,96)(H,72,97)(H,73,99)(H,74,90)(H,79,95)(H,80,94)(H,100,101).

What are the key properties of 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid?

4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 1404.48 g/mol, XLogP of 2.73, 33 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-(4-aminobutanoylamino)-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-4-oxobutyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-[2-[[2-[[4-[2-(ethylamino)-2-hydroxyethyl]phenyl]methoxy]-2-oxoethyl]amino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 59050588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).