1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid

C29H27N11O5 — CID 170563938

IUPAC1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4ccc5nc(-c6nccn6C)[nH]c5c4)cn3C)cn2C)cc1C(=O)O
InChIInChI=1S/C29H27N11O5/c1-37-8-7-30-24(37)23-33-18-6-5-15(9-19(18)34-23)26(41)31-16-10-20(38(2)12-16)27(42)36-22-14-40(4)25(35-22)28(43)32-17-11-21(29(44)45)39(3)13-17/h5-14H,1-4H3,(H,31,41)(H,32,43)(H,33,34)(H,36,42)(H,44,45)
InChIKeyAPRTXSKIEFOSMT-UHFFFAOYSA-N
MW609.61 g/mol
LogP2.83
Rot. Bonds8

About 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid

1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (PubChem CID 170563938) has the molecular formula C29H27N11O5 and a molecular weight of 609.61 g/mol. Its IUPAC name is 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
PubChem CID170563938
Molecular FormulaC29H27N11O5
Molecular Weight609.61 g/mol
Exact Mass609.22
IUPAC Name1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid
SMILESCn1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4ccc5nc(-c6nccn6C)[nH]c5c4)cn3C)cn2C)cc1C(=O)O
InChIInChI=1S/C29H27N11O5/c1-37-8-7-30-24(37)23-33-18-6-5-15(9-19(18)34-23)26(41)31-16-10-20(38(2)12-16)27(42)36-22-14-40(4)25(35-22)28(43)32-17-11-21(29(44)45)39(3)13-17/h5-14H,1-4H3,(H,31,41)(H,32,43)(H,33,34)(H,36,42)(H,44,45)
InChIKeyAPRTXSKIEFOSMT-UHFFFAOYSA-N
XLogP2.83
TPSA198.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 52.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The IUPAC name of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid (CID 170563938) is 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is Cn1cc(NC(=O)c2nc(NC(=O)c3cc(NC(=O)c4ccc5nc(-c6nccn6C)[nH]c5c4)cn3C)cn2C)cc1C(=O)O.
What is the InChIKey of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
The InChIKey is APRTXSKIEFOSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N11O5/c1-37-8-7-30-24(37)23-33-18-6-5-15(9-19(18)34-23)26(41)31-16-10-20(38(2)12-16)27(42)36-22-14-40(4)25(35-22)28(43)32-17-11-21(29(44)45)39(3)13-17/h5-14H,1-4H3,(H,31,41)(H,32,43)(H,33,34)(H,36,42)(H,44,45).
What are the key properties of 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid?
1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid has a molecular weight of 609.61 g/mol, XLogP of 2.83, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[[2-(1-methylimidazol-2-yl)-3H-benzimidazole-5-carbonyl]amino]pyrrole-2-carbonyl]amino]imidazole-2-carbonyl]amino]pyrrole-2-carboxylic acid is sourced from PubChem (CID 170563938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).