3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid

C25H28ClN3O4 — CID 59529586

IUPAC3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
SMILESCc1oc(-c2ccnc(Cl)c2)cc1C(CC(C)C)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C25H28ClN3O4/c1-15(2)12-21(20-14-22(33-16(20)3)18-8-10-27-23(26)13-18)29-19-6-4-17(5-7-19)25(32)28-11-9-24(30)31/h4-8,10,13-15,21,29H,9,11-12H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyHEXJZLMKAVSYGA-UHFFFAOYSA-N
MW469.97 g/mol
LogP5.71
Rot. Bonds10

About 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid (PubChem CID 59529586) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
PubChem CID59529586
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
SMILESCc1oc(-c2ccnc(Cl)c2)cc1C(CC(C)C)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C25H28ClN3O4/c1-15(2)12-21(20-14-22(33-16(20)3)18-8-10-27-23(26)13-18)29-19-6-4-17(5-7-19)25(32)28-11-9-24(30)31/h4-8,10,13-15,21,29H,9,11-12H2,1-3H3,(H,28,32)(H,30,31)
InChIKeyHEXJZLMKAVSYGA-UHFFFAOYSA-N
XLogP5.71
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.97
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[[3-methyl-1-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]butyl]amino]benzoyl]amino]propanoic acid
CID 68513749
3-[[4-[[1-[5-(4-fluoro-2-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid
CID 59529515
3-[[4-[[1-[5-(3-methoxyphenyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]-methylamino]propanoic acid
CID 59529401
3-[[4-[[(2-methyl-5-phenylfuran-3-yl)-(4-oxocyclohexyl)methyl]amino]benzoyl]amino]propanoic acid
CID 59529481
3-[[4-[1-(2-cyclopropyl-5-phenylfuran-3-yl)butylamino]benzoyl]amino]propanoic acid
CID 143799638
3-[[4-[3-methyl-1-(quinolin-3-ylamino)butyl]benzoyl]amino]propanoic acid
CID 71243807
3-[[4-[[cyclohexyl-[2-methyl-5-(1,3,5-trimethylpyrazol-4-yl)furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 59529444
3-[[6-[[1-[4-(4-chlorophenyl)phenyl]-3-methylbutyl]amino]pyridine-3-carbonyl]amino]propanoic acid
CID 57389684
3-[[4-[(1S)-3-methyl-1-[(2-methylquinolin-3-yl)amino]butyl]benzoyl]amino]propanoic acid
CID 71496439
3-[[4-[[cyclohexyl-[2-methyl-5-[6-(2-methylsulfanylethoxy)-3-pyridinyl]furan-3-yl]methyl]amino]benzoyl]amino]propanoic acid
CID 68512171
3-[[4-[[5-(4-chlorophenyl)-2-methylfuran-3-yl]-cyclohexylmethoxy]benzoyl]amino]propanoic acid
CID 59529385
3-[methyl-[4-[1-(2-methyl-5-phenylfuran-3-yl)pentylamino]benzoyl]amino]propanoic acid
CID 59529370

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid (CID 59529586) is 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid is Cc1oc(-c2ccnc(Cl)c2)cc1C(CC(C)C)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is HEXJZLMKAVSYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-15(2)12-21(20-14-22(33-16(20)3)18-8-10-27-23(26)13-18)29-19-6-4-17(5-7-19)25(32)28-11-9-24(30)31/h4-8,10,13-15,21,29H,9,11-12H2,1-3H3,(H,28,32)(H,30,31).
What are the key properties of 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 469.97 g/mol, XLogP of 5.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-[5-(2-chloro-4-pyridinyl)-2-methylfuran-3-yl]-3-methylbutyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 59529586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).