methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate

C31H37N7O5 — CID 69156537

IUPACmethyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCN(C)C)cn4C)cn3C)cc2)cn1C
InChIInChI=1S/C31H37N7O5/c1-35(2)13-7-8-28(39)32-23-15-25(37(4)18-23)30(41)34-24-16-26(38(5)19-24)29(40)33-22-11-9-20(10-12-22)21-14-27(31(42)43-6)36(3)17-21/h9-12,14-19H,7-8,13H2,1-6H3,(H,32,39)(H,33,40)(H,34,41)
InChIKeyVXCNZOLHRVKMFC-UHFFFAOYSA-N
MW587.68 g/mol
LogP3.94
Rot. Bonds11

About methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate

methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate (PubChem CID 69156537) has the molecular formula C31H37N7O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
PubChem CID69156537
Molecular FormulaC31H37N7O5
Molecular Weight587.68 g/mol
Exact Mass587.29
IUPAC Namemethyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCN(C)C)cn4C)cn3C)cc2)cn1C
InChIInChI=1S/C31H37N7O5/c1-35(2)13-7-8-28(39)32-23-15-25(37(4)18-23)30(41)34-24-16-26(38(5)19-24)29(40)33-22-11-9-20(10-12-22)21-14-27(31(42)43-6)36(3)17-21/h9-12,14-19H,7-8,13H2,1-6H3,(H,32,39)(H,33,40)(H,34,41)
InChIKeyVXCNZOLHRVKMFC-UHFFFAOYSA-N
XLogP3.94
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate with MolForge

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Related Compounds

N-[4-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 139702630
methyl 4-[4-[(4-amino-1-methylpyrrole-2-carbonyl)amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 126639866
N-[3-[bis(2-chloroethyl)amino]phenyl]-4-[[4-[4-(dimethylamino)butanoylamino]benzoyl]amino]-1-methylpyrrole-2-carboxamide
CID 139702627
methyl 4-[[4-[[4-[[(2S)-3-[[4-[[4-[[4-[4-(dimethylamino)butanoyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-2-fluoropropanoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 101161820
4-(3-aminopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 14106661
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
4-(3-acetamidopropanoylamino)-N-[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 20692572
N-[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-N'-hydroxyoctanediamide;vanadium(2+);hydrochloride
CID 10462632
4-(4-aminobutanoylamino)-N-[5-[[5-[[2-[[5-[[5-[[5-[3-(dimethylamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-2-oxoethyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 15959173
[1-methyl-5-[[4-[1-methyl-5-(phenylcarbamoyl)pyrrol-3-yl]phenyl]carbamoyl]pyrrol-3-yl]carbamic acid
CID 135351177
prop-2-enyl N-[4-[[1-methyl-4-[4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]phenyl]pyrrole-2-carbonyl]amino]phenyl]carbamate
CID 162489070
methyl 4-[[4-[2-[4-[[4-(6-bromohexanoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrol-2-yl]-2-oxoethyl]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
CID 158605579

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate (CID 69156537) is methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)CCCN(C)C)cn4C)cn3C)cc2)cn1C.
What is the InChIKey of methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate?
The InChIKey is VXCNZOLHRVKMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O5/c1-35(2)13-7-8-28(39)32-23-15-25(37(4)18-23)30(41)34-24-16-26(38(5)19-24)29(40)33-22-11-9-20(10-12-22)21-14-27(31(42)43-6)36(3)17-21/h9-12,14-19H,7-8,13H2,1-6H3,(H,32,39)(H,33,40)(H,34,41).
What are the key properties of methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate?
methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate has a molecular weight of 587.68 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 69156537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).