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

C24H24Cl2N4O3 — CID 59665394

IUPAC(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid
SMILESCNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1
InChIInChI=1S/C24H24Cl2N4O3/c1-27-21-10-3-7-17(29-21)6-2-5-16-12-11-15(14-28-16)13-20(24(32)33)30-23(31)22-18(25)8-4-9-19(22)26/h3-4,7-12,14,20H,2,5-6,13H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyLNRANMOOBUMBQZ-FQEVSTJZSA-N
MW487.39 g/mol
LogP4.43
Rot. Bonds10

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

(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid (PubChem CID 59665394) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid
PubChem CID59665394
Molecular FormulaC24H24Cl2N4O3
Molecular Weight487.39 g/mol
Exact Mass486.12
IUPAC Name(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid
SMILESCNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1
InChIInChI=1S/C24H24Cl2N4O3/c1-27-21-10-3-7-17(29-21)6-2-5-16-12-11-15(14-28-16)13-20(24(32)33)30-23(31)22-18(25)8-4-9-19(22)26/h3-4,7-12,14,20H,2,5-6,13H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyLNRANMOOBUMBQZ-FQEVSTJZSA-N
XLogP4.43
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.39
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid (CID 59665394) is (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid is CNc1cccc(CCCc2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cn2)n1.
What is the InChIKey of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid?
The InChIKey is LNRANMOOBUMBQZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c1-27-21-10-3-7-17(29-21)6-2-5-16-12-11-15(14-28-16)13-20(24(32)33)30-23(31)22-18(25)8-4-9-19(22)26/h3-4,7-12,14,20H,2,5-6,13H2,1H3,(H,27,29)(H,30,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid?
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid has a molecular weight of 487.39 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[6-[3-[6-(methylamino)-2-pyridinyl]propyl]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 59665394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).