methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate

C54H57N17O12 — CID 91117587

About methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate

methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate (PubChem CID 91117587) has the molecular formula C54H57N17O12 and a molecular weight of 1136.16 g/mol. Its IUPAC name is methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate
• PubChem CID: 91117587
• Molecular Formula: C54H57N17O12
• Molecular Weight: 1136.16 g/mol
• Exact Mass: 1135.44
• IUPAC Name: methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate
• SMILES: COC(=O)[C@]1(C)N=C2C(=O)C=C3N(C(=O)c4cc(NC(=O)c5cc(NC(=O)c6nc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9nc(NC(C)=O)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)C[C@H]4C[C@@]34C2C1=O
• InChI: InChI=1S/C54H57N17O12/c1-26(72)56-38-24-69(7)44(62-38)49(79)59-29-14-33(66(4)21-29)47(77)57-28-13-32(65(3)20-28)46(76)55-12-10-11-40(74)61-39-25-70(8)45(63-39)50(80)60-30-15-34(67(5)22-30)48(78)58-31-16-35(68(6)23-31)51(81)71-19-27-18-54(27)37(71)17-36(73)42-41(54)43(75)53(2,64-42)52(82)83-9/h13-17,20-25,27,41H,10-12,18-19H2,1-9H3,(H,55,76)(H,56,72)(H,57,77)(H,58,78)(H,59,79)(H,60,80)(H,61,74)/t27-,41?,53-,54+/m1/s1
• InChIKey: MBGWXYZPPMDQIG-HONYNAANSA-N
• XLogP: 2.12
• TPSA: 352.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.16
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate?

The IUPAC name of methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate (CID 91117587) is methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate.

What is the SMILES notation for methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate?

The canonical SMILES for methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate is COC(=O)[C@]1(C)N=C2C(=O)C=C3N(C(=O)c4cc(NC(=O)c5cc(NC(=O)c6nc(NC(=O)CCCNC(=O)c7cc(NC(=O)c8cc(NC(=O)c9nc(NC(C)=O)cn9C)cn8C)cn7C)cn6C)cn5C)cn4C)C[C@H]4C[C@@]34C2C1=O.

What is the InChIKey of methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate?

The InChIKey is MBGWXYZPPMDQIG-HONYNAANSA-N. The full InChI is InChI=1S/C54H57N17O12/c1-26(72)56-38-24-69(7)44(62-38)49(79)59-29-14-33(66(4)21-29)47(77)57-28-13-32(65(3)20-28)46(76)55-12-10-11-40(74)61-39-25-70(8)45(63-39)50(80)60-30-15-34(67(5)22-30)48(78)58-31-16-35(68(6)23-31)51(81)71-19-27-18-54(27)37(71)17-36(73)42-41(54)43(75)53(2,64-42)52(82)83-9/h13-17,20-25,27,41H,10-12,18-19H2,1-9H3,(H,55,76)(H,56,72)(H,57,77)(H,58,78)(H,59,79)(H,60,80)(H,61,74)/t27-,41?,53-,54+/m1/s1.

What are the key properties of methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate?

methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate has a molecular weight of 1136.16 g/mol, XLogP of 2.12, 17 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,4R,12S)-10-[4-[[4-[[4-[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]-4-methyl-3,7-dioxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-5,8-diene-4-carboxylate is sourced from PubChem (CID 91117587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).