2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid

C21H24N4O5 — CID 163739917

IUPAC2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid
SMILESCC1CC(NC(=O)OC(C)(C)C)=CC=C1NC(=O)c1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C21H24N4O5/c1-11-9-13(22-20(29)30-21(2,3)4)6-8-14(11)25-18(26)17-23-15-7-5-12(19(27)28)10-16(15)24-17/h5-8,10-11H,9H2,1-4H3,(H,22,29)(H,23,24)(H,25,26)(H,27,28)
InChIKeyLGWLLLANNBUSME-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.32
Rot. Bonds4

About 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid

2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 163739917) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID163739917
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid
SMILESCC1CC(NC(=O)OC(C)(C)C)=CC=C1NC(=O)c1nc2ccc(C(=O)O)cc2[nH]1
InChIInChI=1S/C21H24N4O5/c1-11-9-13(22-20(29)30-21(2,3)4)6-8-14(11)25-18(26)17-23-15-7-5-12(19(27)28)10-16(15)24-17/h5-8,10-11H,9H2,1-4H3,(H,22,29)(H,23,24)(H,25,26)(H,27,28)
InChIKeyLGWLLLANNBUSME-UHFFFAOYSA-N
XLogP3.32
TPSA133.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-1H-benzimidazole-2-carboxylate
CID 147345487
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986
2-[1-methyl-4-[[1-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrole-2-carbonyl]amino]imidazol-2-yl]-3H-benzimidazole-5-carboxylic acid
CID 12068004
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazole-6-carboxylic acid
CID 2756763
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate
CID 69105949
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 89063864
2-(1-hydroxy-2-methylpropan-2-yl)-3H-benzimidazole-5-carboxylic acid
CID 62735128
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
3-[(2-methylpropan-2-yl)oxycarbonylamino]quinoline-7-carboxylic acid
CID 155896659
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
CID 54123271

Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid (CID 163739917) is 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid is CC1CC(NC(=O)OC(C)(C)C)=CC=C1NC(=O)c1nc2ccc(C(=O)O)cc2[nH]1.
What is the InChIKey of 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is LGWLLLANNBUSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-11-9-13(22-20(29)30-21(2,3)4)6-8-14(11)25-18(26)17-23-15-7-5-12(19(27)28)10-16(15)24-17/h5-8,10-11H,9H2,1-4H3,(H,22,29)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid?
2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 412.45 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexa-1,3-dien-1-yl]carbamoyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163739917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).