tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate

C29H36N4O3 — CID 139971978

IUPACtert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(CNC(=O)CCNCc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIInChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)17-22-16-20(12-13-21-8-4-5-9-23(21)22)18-31-27(34)14-15-30-19-26-32-24-10-6-7-11-25(24)33-26/h4-12,22,30H,13-19H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyFTHQGWHBOVQTHN-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.55
Rot. Bonds9

About tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate

tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate (PubChem CID 139971978) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate
PubChem CID139971978
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Nametert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(CNC(=O)CCNCc2nc3ccccc3[nH]2)=CCc2ccccc21
InChIInChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)17-22-16-20(12-13-21-8-4-5-9-23(21)22)18-31-27(34)14-15-30-19-26-32-24-10-6-7-11-25(24)33-26/h4-12,22,30H,13-19H2,1-3H3,(H,31,34)(H,32,33)
InChIKeyFTHQGWHBOVQTHN-UHFFFAOYSA-N
XLogP4.55
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594342
2-[7-[[4-(1H-benzimidazol-2-yl)butanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 142656526
tert-butyl N-[4-(1H-benzimidazol-2-ylmethylamino)butan-2-yl]-N-methylcarbamate
CID 57116484
2-[7-[[[4-oxo-4-(pyridin-2-ylamino)butanoyl]amino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetic acid
CID 22594364
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
tert-butyl N-[2-[2-(1H-benzimidazol-2-ylmethylamino)-2-oxoethyl]phenyl]carbamate
CID 146022175
N-(1H-benzimidazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 18105142
N-[4-(1H-benzimidazol-2-ylmethylamino)butyl]acetamide
CID 126714287
tert-butyl 2-[1-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]acetate
CID 142100069
N-(1H-benzimidazol-2-ylmethyl)-1-cyclopropylmethanamine
CID 43655401
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
CID 118554955
tert-butyl 2-[2-[2-[5-(1H-benzimidazol-2-ylamino)pentylamino]-2-oxoethyl]-1-oxo-4,5-dihydro-3H-2-benzazepin-5-yl]acetate
CID 86760557

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate (CID 139971978) is tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate is CC(C)(C)OC(=O)CC1CC(CNC(=O)CCNCc2nc3ccccc3[nH]2)=CCc2ccccc21.
What is the InChIKey of tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate?
The InChIKey is FTHQGWHBOVQTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-29(2,3)36-28(35)17-22-16-20(12-13-21-8-4-5-9-23(21)22)18-31-27(34)14-15-30-19-26-32-24-10-6-7-11-25(24)33-26/h4-12,22,30H,13-19H2,1-3H3,(H,31,34)(H,32,33).
What are the key properties of tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate?
tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate has a molecular weight of 488.63 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[[3-(1H-benzimidazol-2-ylmethylamino)propanoylamino]methyl]-8,9-dihydro-5H-benzo[7]annulen-9-yl]acetate is sourced from PubChem (CID 139971978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).