(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid

C25H25Cl2N3O3 — CID 24865620

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid
SMILESCNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C25H25Cl2N3O3/c1-28-22-10-3-7-18(29-22)6-2-5-16-11-13-17(14-12-16)15-21(25(32)33)30-24(31)23-19(26)8-4-9-20(23)27/h3-4,7-14,21H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyLHCLWEHLDOMAOL-NRFANRHFSA-N
MW486.40 g/mol
LogP5.03
Rot. Bonds10

About (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid (PubChem CID 24865620) has the molecular formula C25H25Cl2N3O3 and a molecular weight of 486.40 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid
PubChem CID24865620
Molecular FormulaC25H25Cl2N3O3
Molecular Weight486.40 g/mol
Exact Mass485.13
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid
SMILESCNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIInChI=1S/C25H25Cl2N3O3/c1-28-22-10-3-7-18(29-22)6-2-5-16-11-13-17(14-12-16)15-21(25(32)33)30-24(31)23-19(26)8-4-9-20(23)27/h3-4,7-14,21H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1
InChIKeyLHCLWEHLDOMAOL-NRFANRHFSA-N
XLogP5.03
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid (CID 24865620) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid is CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid?
The InChIKey is LHCLWEHLDOMAOL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25Cl2N3O3/c1-28-22-10-3-7-18(29-22)6-2-5-16-11-13-17(14-12-16)15-21(25(32)33)30-24(31)23-19(26)8-4-9-20(23)27/h3-4,7-14,21H,2,5-6,15H2,1H3,(H,28,29)(H,30,31)(H,32,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid has a molecular weight of 486.40 g/mol, XLogP of 5.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[3-[6-(methylamino)-2-pyridinyl]propyl]phenyl]propanoic acid is sourced from PubChem (CID 24865620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).