methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

C29H35N9O7 — CID 59440139

IUPACmethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C29H35N9O7/c1-29(2,3)45-28(43)32-18-10-20(36(5)14-18)25(40)34-22-15-38(7)23(33-22)26(41)31-16-9-19(35(4)12-16)24(39)30-17-11-21(27(42)44-8)37(6)13-17/h9-15H,1-8H3,(H,30,39)(H,31,41)(H,32,43)(H,34,40)
InChIKeyPXBWQKPFSYOACK-UHFFFAOYSA-N
MW621.66 g/mol
LogP3.33
Rot. Bonds8

About methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate

methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (PubChem CID 59440139) has the molecular formula C29H35N9O7 and a molecular weight of 621.66 g/mol. Its IUPAC name is methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
PubChem CID59440139
Molecular FormulaC29H35N9O7
Molecular Weight621.66 g/mol
Exact Mass621.27
IUPAC Namemethyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C29H35N9O7/c1-29(2,3)45-28(43)32-18-10-20(36(5)14-18)25(40)34-22-15-38(7)23(33-22)26(41)31-16-9-19(35(4)12-16)24(39)30-17-11-21(27(42)44-8)37(6)13-17/h9-15H,1-8H3,(H,30,39)(H,31,41)(H,32,43)(H,34,40)
InChIKeyPXBWQKPFSYOACK-UHFFFAOYSA-N
XLogP3.33
TPSA184.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.66
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate (CID 59440139) is methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)c3nc(NC(=O)c4cc(NC(=O)OC(C)(C)C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
The InChIKey is PXBWQKPFSYOACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O7/c1-29(2,3)45-28(43)32-18-10-20(36(5)14-18)25(40)34-22-15-38(7)23(33-22)26(41)31-16-9-19(35(4)12-16)24(39)30-17-11-21(27(42)44-8)37(6)13-17/h9-15H,1-8H3,(H,30,39)(H,31,41)(H,32,43)(H,34,40).
What are the key properties of methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate?
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate has a molecular weight of 621.66 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate is sourced from PubChem (CID 59440139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).