(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide

C32H37N7O3 — CID 90149274

IUPAC(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
SMILESCCc1nc2ccccc2n1CCC(=O)N[C@@H](CCCCCC(N)=O)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C32H37N7O3/c1-3-29-35-24-13-9-10-15-27(24)39(29)18-17-30(41)36-25(14-5-4-6-16-28(33)40)31-34-20-26(37-31)22-19-21-11-7-8-12-23(21)38-32(22)42-2/h7-13,15,19-20,25H,3-6,14,16-18H2,1-2H3,(H2,33,40)(H,34,37)(H,36,41)/t25-/m0/s1
InChIKeyOCZMFNHQBIMFDI-VWLOTQADSA-N
MW567.69 g/mol
LogP5.23
Rot. Bonds14

About (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide

(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide (PubChem CID 90149274) has the molecular formula C32H37N7O3 and a molecular weight of 567.69 g/mol. Its IUPAC name is (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide.

Molecular Properties

Compound Name(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
PubChem CID90149274
Molecular FormulaC32H37N7O3
Molecular Weight567.69 g/mol
Exact Mass567.30
IUPAC Name(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide
SMILESCCc1nc2ccccc2n1CCC(=O)N[C@@H](CCCCCC(N)=O)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
InChIInChI=1S/C32H37N7O3/c1-3-29-35-24-13-9-10-15-27(24)39(29)18-17-30(41)36-25(14-5-4-6-16-28(33)40)31-34-20-26(37-31)22-19-21-11-7-8-12-23(21)38-32(22)42-2/h7-13,15,19-20,25H,3-6,14,16-18H2,1-2H3,(H2,33,40)(H,34,37)(H,36,41)/t25-/m0/s1
InChIKeyOCZMFNHQBIMFDI-VWLOTQADSA-N
XLogP5.23
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(7S)-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-(3-morpholin-4-ylpropanoylamino)heptanamide
CID 90149160
7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-[(2-pyrazin-2-ylacetyl)amino]heptanamide
CID 144617487
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-oxononyl]propanamide
CID 90036414
7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-N-methyl-7-(5-naphthalen-2-yl-1H-imidazol-2-yl)heptanamide
CID 118453129
7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methyl-7-(3-morpholin-4-ylpropanoylamino)heptanamide
CID 118453343
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]formamide
CID 166912612
N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide
CID 162506701
2-(1H-indol-3-yl)-N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]pentyl]acetamide
CID 164625922
(2R)-N-[1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
CID 166729369
3-(2-ethylbenzimidazol-1-yl)-N-[(1S)-5-(methylcarbamoylamino)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)pentyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 16662618
(7S)-7-[[1-azabicyclo[2.2.2]octan-4-yl(hydroxy)methyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide
CID 130373668
7-[[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]amino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-N-methylheptanamide
CID 118453165

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide?
The IUPAC name of (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide (CID 90149274) is (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide.
What is the SMILES notation for (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide?
The canonical SMILES for (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide is CCc1nc2ccccc2n1CCC(=O)N[C@@H](CCCCCC(N)=O)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.
What is the InChIKey of (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide?
The InChIKey is OCZMFNHQBIMFDI-VWLOTQADSA-N. The full InChI is InChI=1S/C32H37N7O3/c1-3-29-35-24-13-9-10-15-27(24)39(29)18-17-30(41)36-25(14-5-4-6-16-28(33)40)31-34-20-26(37-31)22-19-21-11-7-8-12-23(21)38-32(22)42-2/h7-13,15,19-20,25H,3-6,14,16-18H2,1-2H3,(H2,33,40)(H,34,37)(H,36,41)/t25-/m0/s1.
What are the key properties of (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide?
(7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide has a molecular weight of 567.69 g/mol, XLogP of 5.23, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[3-(2-ethylbenzimidazol-1-yl)propanoylamino]-7-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]heptanamide is sourced from PubChem (CID 90149274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).