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

C25H22Cl2N4O4 — CID 24865076

IUPAC(2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H22Cl2N4O4/c26-17-4-3-5-18(27)22(17)23(32)29-21(24(33)34)14-15-8-10-16(11-9-15)35-13-12-28-25-30-19-6-1-2-7-20(19)31-25/h1-11,21H,12-14H2,(H,29,32)(H,33,34)(H2,28,30,31)/t21-/m0/s1
InChIKeyIFDCMTYFWOPBHL-NRFANRHFSA-N
MW513.38 g/mol
LogP4.79
Rot. Bonds10

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

(2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (PubChem CID 24865076) has the molecular formula C25H22Cl2N4O4 and a molecular weight of 513.38 g/mol. Its IUPAC name is (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
PubChem CID24865076
Molecular FormulaC25H22Cl2N4O4
Molecular Weight513.38 g/mol
Exact Mass512.10
IUPAC Name(2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)O)c1c(Cl)cccc1Cl
InChIInChI=1S/C25H22Cl2N4O4/c26-17-4-3-5-18(27)22(17)23(32)29-21(24(33)34)14-15-8-10-16(11-9-15)35-13-12-28-25-30-19-6-1-2-7-20(19)31-25/h1-11,21H,12-14H2,(H,29,32)(H,33,34)(H2,28,30,31)/t21-/m0/s1
InChIKeyIFDCMTYFWOPBHL-NRFANRHFSA-N
XLogP4.79
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.38
LogP ≤ 54.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dichlorobenzoyl)-O-{2-[6-(methylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 24864898
N-(2,6-dichlorobenzoyl)-O-[2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethyl]-L-tyrosine
CID 59665343
3-(1H-benzimidazol-2-ylmethoxy)-4-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 15546393
O-(2-{6-[(cyclopropylmethyl)amino]pyridin-2-yl}ethyl)-N-[(2,6-dichlorophenyl)carbonyl]-L-tyrosine
CID 59665328
O-{2-[6-(cyclopentylamino)pyridin-2-yl]ethyl}-N-[(2,6-dichlorophenyl)carbonyl]-L-tyrosine
CID 59665347
tert-butyl (3S,4S)-3-[(6-chloro-1H-benzimidazol-2-yl)amino]-4-(3-phenoxybenzoyl)oxypyrrolidine-1-carboxylate
CID 72946741
N-{(Z)-2-Benzo[1,3]dioxol-5-yl-1-[2-(1H-benzoimidazol-2-yl)-ethylcarbamoyl]-vinyl}-2-chloro-benzamide
CID 6524333
(2S)-3-[4-[2-(1,3-benzothiazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid
CID 70696327
4-(1H-benzimidazol-2-ylmethoxy)-3-[(2,4-dichlorophenyl)methoxy]benzoic acid
CID 9933069
N-{(Z)-2-Benzo[1,3]dioxol-5-yl-1-[2-(1H-benzoimidazol-2-yl)-ethylcarbamoyl]-vinyl}-2,4-dichloro-benzamide
CID 2003578
2-[[6-(4-chlorophenyl)-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335771
2-[[6-[(E)-2-phenylethenyl]-1H-benzimidazole-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335866

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid (CID 24865076) is (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCNc2nc3ccccc3[nH]2)cc1)C(=O)O)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
The InChIKey is IFDCMTYFWOPBHL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4/c26-17-4-3-5-18(27)22(17)23(32)29-21(24(33)34)14-15-8-10-16(11-9-15)35-13-12-28-25-30-19-6-1-2-7-20(19)31-25/h1-11,21H,12-14H2,(H,29,32)(H,33,34)(H2,28,30,31)/t21-/m0/s1.
What are the key properties of (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid?
(2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid has a molecular weight of 513.38 g/mol, XLogP of 4.79, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[2-(1H-benzimidazol-2-ylamino)ethoxy]phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoic acid is sourced from PubChem (CID 24865076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).