methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

C30H32N8O7 — CID 10167921

IUPACmethyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1C13CC1CN(C(=O)CCNC(=O)c1cc(NC(=O)c4nc(NC(C)=O)cn4C)cn1C)C3=CC2=O
InChIInChI=1S/C30H32N8O7/c1-14-23(29(44)45-5)24-25(32-14)19(40)9-20-30(24)10-16(30)11-38(20)22(41)6-7-31-27(42)18-8-17(12-36(18)3)34-28(43)26-35-21(13-37(26)4)33-15(2)39/h8-9,12-13,16,32H,6-7,10-11H2,1-5H3,(H,31,42)(H,33,39)(H,34,43)
InChIKeyREXMOAKNIPAIFD-UHFFFAOYSA-N
MW616.64 g/mol
LogP1.39
Rot. Bonds8

About methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate

methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (PubChem CID 10167921) has the molecular formula C30H32N8O7 and a molecular weight of 616.64 g/mol. Its IUPAC name is methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
PubChem CID10167921
Molecular FormulaC30H32N8O7
Molecular Weight616.64 g/mol
Exact Mass616.24
IUPAC Namemethyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c2c1C13CC1CN(C(=O)CCNC(=O)c1cc(NC(=O)c4nc(NC(C)=O)cn4C)cn1C)C3=CC2=O
InChIInChI=1S/C30H32N8O7/c1-14-23(29(44)45-5)24-25(32-14)19(40)9-20-30(24)10-16(30)11-38(20)22(41)6-7-31-27(42)18-8-17(12-36(18)3)34-28(43)26-35-21(13-37(26)4)33-15(2)39/h8-9,12-13,16,32H,6-7,10-11H2,1-5H3,(H,31,42)(H,33,39)(H,34,43)
InChIKeyREXMOAKNIPAIFD-UHFFFAOYSA-N
XLogP1.39
TPSA189.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-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 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate (CID 10167921) is methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-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 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-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 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-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]c2c1C13CC1CN(C(=O)CCNC(=O)c1cc(NC(=O)c4nc(NC(C)=O)cn4C)cn1C)C3=CC2=O.
What is the InChIKey of methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
The InChIKey is REXMOAKNIPAIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O7/c1-14-23(29(44)45-5)24-25(32-14)19(40)9-20-30(24)10-16(30)11-38(20)22(41)6-7-31-27(42)18-8-17(12-36(18)3)34-28(43)26-35-21(13-37(26)4)33-15(2)39/h8-9,12-13,16,32H,6-7,10-11H2,1-5H3,(H,31,42)(H,33,39)(H,34,43).
What are the key properties of methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate?
methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-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 616.64 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-[3-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]propanoyl]-4-methyl-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 10167921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).