N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide

C31H36N12O5 — CID 169291621

IUPACN-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide
SMILESCc1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=O)c4nc(NC(=O)c5cccn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C31H36N12O5/c1-18-33-24(16-40(18)3)37-30(47)23-13-20(15-42(23)5)35-29(46)22-12-19(14-41(22)4)34-26(44)9-10-32-31(48)27-36-25(17-43(27)6)38-28(45)21-8-7-11-39(21)2/h7-8,11-17H,9-10H2,1-6H3,(H,32,48)(H,34,44)(H,35,46)(H,37,47)(H,38,45)
InChIKeyNXARQXSDVBYSAX-UHFFFAOYSA-N
MW656.71 g/mol
LogP1.99
Rot. Bonds11

About N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide

N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide (PubChem CID 169291621) has the molecular formula C31H36N12O5 and a molecular weight of 656.71 g/mol. Its IUPAC name is N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide
PubChem CID169291621
Molecular FormulaC31H36N12O5
Molecular Weight656.71 g/mol
Exact Mass656.29
IUPAC NameN-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide
SMILESCc1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=O)c4nc(NC(=O)c5cccn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C31H36N12O5/c1-18-33-24(16-40(18)3)37-30(47)23-13-20(15-42(23)5)35-29(46)22-12-19(14-41(22)4)34-26(44)9-10-32-31(48)27-36-25(17-43(27)6)38-28(45)21-8-7-11-39(21)2/h7-8,11-17H,9-10H2,1-6H3,(H,32,48)(H,34,44)(H,35,46)(H,37,47)(H,38,45)
InChIKeyNXARQXSDVBYSAX-UHFFFAOYSA-N
XLogP1.99
TPSA195.93 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 51.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide with MolForge

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Related Compounds

ethyl 1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[3-[(1-methylpyrrole-2-carbonyl)amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]imidazole-2-carboxylate
CID 163403880
1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxylic acid
CID 170939117
3-[[4-[[4-[[4-[[4-[4-[[4-[[4-[[4-[(4-acetamido-1-methylimidazole-2-carbonyl)amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoic acid
CID 149390856
N-[3-[[5-[[2-[[3-(ethylamino)-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 170622994
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
3-[3-[[4-[[4-[[4-[3-[[4-[[4-[[4-[4-[[4-[[4-[[4-[4-(dimethylazaniumyl)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]butanoylamino]-1-methylimidazole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propanoylamino]propyl-dimethylazanium
CID 23553567
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
N-[5-(2-aminoethylcarbamoyl)-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 101100175
N-[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carboxamide
CID 102468386
N-[2-[[4-[[5-[[5-[[5-[[5-[[5-[[3-[3-(dimethylamino)propylamino]-3-oxopropyl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutyl]carbamoyl]-1-methylimidazol-4-yl]-1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carboxamide
CID 177425627
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
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide?
The IUPAC name of N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide (CID 169291621) is N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide.
What is the SMILES notation for N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide?
The canonical SMILES for N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide is Cc1nc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=O)c4nc(NC(=O)c5cccn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide?
The InChIKey is NXARQXSDVBYSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N12O5/c1-18-33-24(16-40(18)3)37-30(47)23-13-20(15-42(23)5)35-29(46)22-12-19(14-41(22)4)34-26(44)9-10-32-31(48)27-36-25(17-43(27)6)38-28(45)21-8-7-11-39(21)2/h7-8,11-17H,9-10H2,1-6H3,(H,32,48)(H,34,44)(H,35,46)(H,37,47)(H,38,45).
What are the key properties of N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide?
N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide has a molecular weight of 656.71 g/mol, XLogP of 1.99, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-[[5-[(1,2-dimethylimidazol-4-yl)carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]amino]-3-oxopropyl]-1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]imidazole-2-carboxamide is sourced from PubChem (CID 169291621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).