1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid

C48H60N18O12 — CID 174300921

IUPAC1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)CCNC(=O)c2nc(NC(=O)[C@@H](CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)NC(=O)OC(C)(C)C)cn2C)cc1C(=O)O
InChIInChI=1S/C48H60N18O12/c1-48(2,3)78-47(77)56-29(40(69)60-34-25-65(8)38(59-34)43(72)52-15-11-35(67)53-26-20-32(46(75)76)64(7)21-26)10-13-50-41(70)30-19-28(23-63(30)6)55-45(74)39-58-33(24-66(39)9)57-36(68)12-14-51-42(71)31-18-27(22-62(31)5)54-44(73)37-49-16-17-61(37)4/h16-25,29H,10-15H2,1-9H3,(H,50,70)(H,51,71)(H,52,72)(H,53,67)(H,54,73)(H,55,74)(H,56,77)(H,57,68)(H,60,69)(H,75,76)/t29-/m1/s1
InChIKeyMULSRGAAVQOGLL-GDLZYMKVSA-N
MW1081.12 g/mol
LogP1.27
Rot. Bonds22

About 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid

1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid (PubChem CID 174300921) has the molecular formula C48H60N18O12 and a molecular weight of 1081.12 g/mol. Its IUPAC name is 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid
PubChem CID174300921
Molecular FormulaC48H60N18O12
Molecular Weight1081.12 g/mol
Exact Mass1080.46
IUPAC Name1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)CCNC(=O)c2nc(NC(=O)[C@@H](CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)NC(=O)OC(C)(C)C)cn2C)cc1C(=O)O
InChIInChI=1S/C48H60N18O12/c1-48(2,3)78-47(77)56-29(40(69)60-34-25-65(8)38(59-34)43(72)52-15-11-35(67)53-26-20-32(46(75)76)64(7)21-26)10-13-50-41(70)30-19-28(23-63(30)6)55-45(74)39-58-33(24-66(39)9)57-36(68)12-14-51-42(71)31-18-27(22-62(31)5)54-44(73)37-49-16-17-61(37)4/h16-25,29H,10-15H2,1-9H3,(H,50,70)(H,51,71)(H,52,72)(H,53,67)(H,54,73)(H,55,74)(H,56,77)(H,57,68)(H,60,69)(H,75,76)/t29-/m1/s1
InChIKeyMULSRGAAVQOGLL-GDLZYMKVSA-N
XLogP1.27
TPSA376.68 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001081.12
LogP ≤ 51.27
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Analyze 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-1-[(1-methylimidazol-4-yl)amino]-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-1-oxobutan-2-yl]carbamate
CID 175981974
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 168980334
1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylic acid
CID 166705177
methyl 1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 163403961
ethyl 1-methyl-4-[[(2R)-5-[[1-methyl-4-[[1-methyl-4-[[4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrol-2-yl]amino]-4-oxobutanoyl]amino]imidazole-2-carbonyl]amino]pyrrol-2-yl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]imidazole-2-carboxylate
CID 176895876
N-[3-[[5-[[2-[[3-(tert-butylamino)-3-oxopropyl]carbamoyl]-1-methylimidazol-4-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]imidazole-2-carboxamide
CID 170622965
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 166694349
tert-butyl N-[1-methyl-2-[[1-methyl-5-[[3-[[1-methyl-2-(propylcarbamoyl)imidazol-4-yl]amino]-3-oxopropyl]carbamoyl]pyrrol-3-yl]carbamoyl]imidazol-4-yl]carbamate
CID 175402456
tert-butyl N-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]carbamate
CID 168980411
N-[5-[[(3R)-4-[[2-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-4-oxo-3-(prop-2-ynoylamino)butyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]imidazole-2-carboxamide
CID 11400491
ethyl 4-[[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]butanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carboxylate
CID 174234889
N-[3-[[2-[[5-[[3-(3-aminopropylamino)-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylimidazol-4-yl]amino]-3-oxopropyl]-1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylimidazole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxamide
CID 101132888

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid (CID 174300921) is 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid is Cn1cc(NC(=O)CCNC(=O)c2nc(NC(=O)[C@@H](CCNC(=O)c3cc(NC(=O)c4nc(NC(=O)CCNC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)NC(=O)OC(C)(C)C)cn2C)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid?
The InChIKey is MULSRGAAVQOGLL-GDLZYMKVSA-N. The full InChI is InChI=1S/C48H60N18O12/c1-48(2,3)78-47(77)56-29(40(69)60-34-25-65(8)38(59-34)43(72)52-15-11-35(67)53-26-20-32(46(75)76)64(7)21-26)10-13-50-41(70)30-19-28(23-63(30)6)55-45(74)39-58-33(24-66(39)9)57-36(68)12-14-51-42(71)31-18-27(22-62(31)5)54-44(73)37-49-16-17-61(37)4/h16-25,29H,10-15H2,1-9H3,(H,50,70)(H,51,71)(H,52,72)(H,53,67)(H,54,73)(H,55,74)(H,56,77)(H,57,68)(H,60,69)(H,75,76)/t29-/m1/s1.
What are the key properties of 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid?
1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid has a molecular weight of 1081.12 g/mol, XLogP of 1.27, 22 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[[1-methyl-4-[[(2R)-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]imidazole-2-carbonyl]amino]propanoylamino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 174300921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).