2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate

C106H130N30O26 — CID 54045658

About 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate

2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate (PubChem CID 54045658) has the molecular formula C106H130N30O26 and a molecular weight of 2240.39 g/mol. Its IUPAC name is 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate.

Molecular Properties

• Compound Name: 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate
• PubChem CID: 54045658
• Molecular Formula: C106H130N30O26
• Molecular Weight: 2240.39 g/mol
• Exact Mass: 2238.98
• IUPAC Name: 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate
• SMILES: CC(=O)c1cc(NC(=O)OC(C)(C)C)cn1CC(=O)O.CCNC(=O)Cc1ccc(COC(=O)CNC(=O)Cn2cc(NC(=O)OC(C)(C)C)cc2C(C)=O)cc1.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)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cc2C(C)=O)cc1
• InChI: InChI=1S/C67H78N24O14.C26H34N4O7.C13H18N2O5/c1-10-69-54(95)21-38-15-17-39(18-16-38)36-105-56(97)26-71-55(96)35-91-30-43(22-44(91)37(2)92)75-67(104)60-81-51(34-90(60)9)83-63(100)47-25-42(29-86(47)5)74-65(102)58-79-49(32-88(58)7)77-53(94)14-12-20-70-61(98)45-23-40(27-84(45)3)72-66(103)59-80-50(33-89(59)8)82-62(99)46-24-41(28-85(46)4)73-64(101)57-78-48(31-87(57)6)76-52(93)13-11-19-68;1-6-27-22(32)11-18-7-9-19(10-8-18)16-36-24(34)13-28-23(33)15-30-14-20(12-21(30)17(2)31)29-25(35)37-26(3,4)5;1-8(16)10-5-9(6-15(10)7-11(17)18)14-12(19)20-13(2,3)4/h15-18,22-25,27-34H,10-14,19-21,26,35-36,68H2,1-9H3,(H,69,95)(H,70,98)(H,71,96)(H,72,103)(H,73,101)(H,74,102)(H,75,104)(H,76,93)(H,77,94)(H,82,99)(H,83,100);7-10,12,14H,6,11,13,15-16H2,1-5H3,(H,27,32)(H,28,33)(H,29,35);5-6H,7H2,1-4H3,(H,14,19)(H,17,18)
• InChIKey: LPKDIPRWJHBNTL-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 722.95 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 40
• Rotatable Bonds: 47
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2240.39
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	40

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 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate?

The IUPAC name of 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate (CID 54045658) is 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate.

What is the SMILES notation for 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate?

The canonical SMILES for 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate is CC(=O)c1cc(NC(=O)OC(C)(C)C)cn1CC(=O)O.CCNC(=O)Cc1ccc(COC(=O)CNC(=O)Cn2cc(NC(=O)OC(C)(C)C)cc2C(C)=O)cc1.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)cn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cc2C(C)=O)cc1.

What is the InChIKey of 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate?

The InChIKey is LPKDIPRWJHBNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H78N24O14.C26H34N4O7.C13H18N2O5/c1-10-69-54(95)21-38-15-17-39(18-16-38)36-105-56(97)26-71-55(96)35-91-30-43(22-44(91)37(2)92)75-67(104)60-81-51(34-90(60)9)83-63(100)47-25-42(29-86(47)5)74-65(102)58-79-49(32-88(58)7)77-53(94)14-12-20-70-61(98)45-23-40(27-84(45)3)72-66(103)59-80-50(33-89(59)8)82-62(99)46-24-41(28-85(46)4)73-64(101)57-78-48(31-87(57)6)76-52(93)13-11-19-68;1-6-27-22(32)11-18-7-9-19(10-8-18)16-36-24(34)13-28-23(33)15-30-14-20(12-21(30)17(2)31)29-25(35)37-26(3,4)5;1-8(16)10-5-9(6-15(10)7-11(17)18)14-12(19)20-13(2,3)4/h15-18,22-25,27-34H,10-14,19-21,26,35-36,68H2,1-9H3,(H,69,95)(H,70,98)(H,71,96)(H,72,103)(H,73,101)(H,74,102)(H,75,104)(H,76,93)(H,77,94)(H,82,99)(H,83,100);7-10,12,14H,6,11,13,15-16H2,1-5H3,(H,27,32)(H,28,33)(H,29,35);5-6H,7H2,1-4H3,(H,14,19)(H,17,18).

What are the key properties of 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate?

2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate has a molecular weight of 2240.39 g/mol, XLogP of 7.22, 47 rotatable bonds, 17 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetic acid;[4-[2-(ethylamino)-2-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-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-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-oxoethyl]phenyl]methyl 2-[[2-[2-acetyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 54045658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).