ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate

C29H40N10O8 — CID 167441264

IUPACethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)CCC(=O)Nc2cc(NC(=O)c3nc(NC(=O)CCNC(=O)OC(C)(C)C)cn3C)cn2C)cn1C
InChIInChI=1S/C29H40N10O8/c1-8-46-27(44)25-35-19(16-39(25)7)32-21(40)9-10-22(41)36-20-13-17(14-37(20)5)31-26(43)24-34-18(15-38(24)6)33-23(42)11-12-30-28(45)47-29(2,3)4/h13-16H,8-12H2,1-7H3,(H,30,45)(H,31,43)(H,32,40)(H,33,42)(H,36,41)
InChIKeyQVBQXMCHLDZJHW-UHFFFAOYSA-N
MW656.70 g/mol
LogP2.13
Rot. Bonds13

About ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate

ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate (PubChem CID 167441264) has the molecular formula C29H40N10O8 and a molecular weight of 656.70 g/mol. Its IUPAC name is ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate
PubChem CID167441264
Molecular FormulaC29H40N10O8
Molecular Weight656.70 g/mol
Exact Mass656.30
IUPAC Nameethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate
SMILESCCOC(=O)c1nc(NC(=O)CCC(=O)Nc2cc(NC(=O)c3nc(NC(=O)CCNC(=O)OC(C)(C)C)cn3C)cn2C)cn1C
InChIInChI=1S/C29H40N10O8/c1-8-46-27(44)25-35-19(16-39(25)7)32-21(40)9-10-22(41)36-20-13-17(14-37(20)5)31-26(43)24-34-18(15-38(24)6)33-23(42)11-12-30-28(45)47-29(2,3)4/h13-16H,8-12H2,1-7H3,(H,30,45)(H,31,43)(H,32,40)(H,33,42)(H,36,41)
InChIKeyQVBQXMCHLDZJHW-UHFFFAOYSA-N
XLogP2.13
TPSA221.60 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.70
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate (CID 167441264) is ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate is CCOC(=O)c1nc(NC(=O)CCC(=O)Nc2cc(NC(=O)c3nc(NC(=O)CCNC(=O)OC(C)(C)C)cn3C)cn2C)cn1C.
What is the InChIKey of ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate?
The InChIKey is QVBQXMCHLDZJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N10O8/c1-8-46-27(44)25-35-19(16-39(25)7)32-21(40)9-10-22(41)36-20-13-17(14-37(20)5)31-26(43)24-34-18(15-38(24)6)33-23(42)11-12-30-28(45)47-29(2,3)4/h13-16H,8-12H2,1-7H3,(H,30,45)(H,31,43)(H,32,40)(H,33,42)(H,36,41).
What are the key properties of ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate?
ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate has a molecular weight of 656.70 g/mol, XLogP of 2.13, 13 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[[4-[[1-methyl-4-[[1-methyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carboxylate is sourced from PubChem (CID 167441264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).