methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

C58H59N19O11 — CID 59838542

About methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 59838542) has the molecular formula C58H59N19O11 and a molecular weight of 1198.23 g/mol. Its IUPAC name is methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
• PubChem CID: 59838542
• Molecular Formula: C58H59N19O11
• Molecular Weight: 1198.23 g/mol
• Exact Mass: 1197.46
• IUPAC Name: methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn1C)C3=CC2=O
• InChI: InChI=1S/C58H59N19O11/c1-29-45(57(87)88-9)46-47(61-29)39(78)20-40-58(46)21-30(58)22-77(40)44(80)11-10-35-16-31(23-71(35)3)62-52(82)37-18-33(25-73(37)5)64-55(85)49-67-41(27-75(49)7)66-43(79)12-13-60-51(81)36-17-32(24-72(36)4)63-53(83)38-19-34(26-74(38)6)65-56(86)50-68-42(28-76(50)8)69-54(84)48-59-14-15-70(48)2/h10-11,14-20,23-28,30,61H,12-13,21-22H2,1-9H3,(H,60,81)(H,62,82)(H,63,83)(H,64,85)(H,65,86)(H,66,79)(H,69,84)/b11-10+/t30-,58+/m1/s1
• InChIKey: NCYBTNLURHLSKI-VBWVCIHQSA-N
• XLogP: 3.58
• TPSA: 356.35 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1198.23
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The IUPAC name of methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 59838542) is methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

What is the SMILES notation for methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The canonical SMILES for methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1cc(NC(=O)c4cc(NC(=O)c5nc(NC(=O)CCNC(=O)c6cc(NC(=O)c7cc(NC(=O)c8nc(NC(=O)c9nccn9C)cn8C)cn7C)cn6C)cn5C)cn4C)cn1C)C3=CC2=O.

What is the InChIKey of methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

The InChIKey is NCYBTNLURHLSKI-VBWVCIHQSA-N. The full InChI is InChI=1S/C58H59N19O11/c1-29-45(57(87)88-9)46-47(61-29)39(78)20-40-58(46)21-30(58)22-77(40)44(80)11-10-35-16-31(23-71(35)3)62-52(82)37-18-33(25-73(37)5)64-55(85)49-67-41(27-75(49)7)66-43(79)12-13-60-51(81)36-17-32(24-72(36)4)63-53(83)38-19-34(26-74(38)6)65-56(86)50-68-42(28-76(50)8)69-54(84)48-59-14-15-70(48)2/h10-11,14-20,23-28,30,61H,12-13,21-22H2,1-9H3,(H,60,81)(H,62,82)(H,63,83)(H,64,85)(H,65,86)(H,66,79)(H,69,84)/b11-10+/t30-,58+/m1/s1.

What are the key properties of methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?

methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate has a molecular weight of 1198.23 g/mol, XLogP of 3.58, 18 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12S)-4-methyl-10-[(E)-3-[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-2-yl]prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate is sourced from PubChem (CID 59838542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).