methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

C26H24Cl2N4O4 — CID 59665468

IUPACmethyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H24Cl2N4O4/c1-35-25(34)22(30-24(33)23-18(27)5-4-6-19(23)28)15-16-9-11-17(12-10-16)36-14-13-29-26-31-20-7-2-3-8-21(20)32-26/h2-12,22H,13-15H2,1H3,(H,30,33)(H2,29,31,32)/t22-/m0/s1
InChIKeyWLZCLFWHVFDJDL-QFIPXVFZSA-N
MW527.41 g/mol
LogP4.87
Rot. Bonds10

About methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate

methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 59665468) has the molecular formula C26H24Cl2N4O4 and a molecular weight of 527.41 g/mol. Its IUPAC name is methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
PubChem CID59665468
Molecular FormulaC26H24Cl2N4O4
Molecular Weight527.41 g/mol
Exact Mass526.12
IUPAC Namemethyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C26H24Cl2N4O4/c1-35-25(34)22(30-24(33)23-18(27)5-4-6-19(23)28)15-16-9-11-17(12-10-16)36-14-13-29-26-31-20-7-2-3-8-21(20)32-26/h2-12,22H,13-15H2,1H3,(H,30,33)(H2,29,31,32)/t22-/m0/s1
InChIKeyWLZCLFWHVFDJDL-QFIPXVFZSA-N
XLogP4.87
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl (2R)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(pyridin-2-ylamino)ethoxy]phenyl]propanoate
CID 42632602
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[(5-methyl-2-pyridinyl)amino]propoxy]phenyl]propanoate
CID 68900930
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-[6-(2-methoxyethylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 59665311
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[4-[(1-methyl-5-oxo-4H-imidazol-2-yl)amino]butoxy]phenyl]propanoate
CID 134394456
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
N-(2-phenoxyethyl)-1H-benzimidazol-2-amine
CID 55023552
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(4-methyl-5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]phenyl]propanoate
CID 59665449
ethane;methyl 2-[(2,6-dichlorobenzoyl)amino]-3-(4-piperidin-4-yloxyphenyl)propanoate
CID 143522331
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
2-(diethylamino)ethyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]propanoate
CID 69244240

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The IUPAC name of methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate (CID 59665468) is methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)[C@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
The InChIKey is WLZCLFWHVFDJDL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24Cl2N4O4/c1-35-25(34)22(30-24(33)23-18(27)5-4-6-19(23)28)15-16-9-11-17(12-10-16)36-14-13-29-26-31-20-7-2-3-8-21(20)32-26/h2-12,22H,13-15H2,1H3,(H,30,33)(H2,29,31,32)/t22-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate?
methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 527.41 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 59665468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).