4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid

C33H28ClN5O5 — CID 18551065

IUPAC4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)Cc1ccc2nc(Nc3ccccc3Cl)oc2c1)c1ccc(C2CN(C(=O)c3ccncc3)CC2C(=O)O)cc1
InChIInChI=1S/C33H28ClN5O5/c1-38(30(40)17-20-6-11-28-29(16-20)44-33(37-28)36-27-5-3-2-4-26(27)34)23-9-7-21(8-10-23)24-18-39(19-25(24)32(42)43)31(41)22-12-14-35-15-13-22/h2-16,24-25H,17-19H2,1H3,(H,36,37)(H,42,43)
InChIKeyZKPNJJFPSRNMFM-UHFFFAOYSA-N
MW610.07 g/mol
LogP5.77
Rot. Bonds8

About 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid

4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 18551065) has the molecular formula C33H28ClN5O5 and a molecular weight of 610.07 g/mol. Its IUPAC name is 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID18551065
Molecular FormulaC33H28ClN5O5
Molecular Weight610.07 g/mol
Exact Mass609.18
IUPAC Name4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN(C(=O)Cc1ccc2nc(Nc3ccccc3Cl)oc2c1)c1ccc(C2CN(C(=O)c3ccncc3)CC2C(=O)O)cc1
InChIInChI=1S/C33H28ClN5O5/c1-38(30(40)17-20-6-11-28-29(16-20)44-33(37-28)36-27-5-3-2-4-26(27)34)23-9-7-21(8-10-23)24-18-39(19-25(24)32(42)43)31(41)22-12-14-35-15-13-22/h2-16,24-25H,17-19H2,1H3,(H,36,37)(H,42,43)
InChIKeyZKPNJJFPSRNMFM-UHFFFAOYSA-N
XLogP5.77
TPSA128.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551138
1-acetyl-4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551149
4-[4-[[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]amino]phenyl]-1-(5-methyl-2,5-dihydro-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 18550983
4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid
CID 18551069
1-acetyl-4-[4-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551113
(3R,4S)-1-[3-(dimethylamino)benzoyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 133113295
1-[2-(2-aminoanilino)-1,3-benzoxazol-6-yl]propan-2-one
CID 89385713
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
3-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]propanoic acid
CID 18008952
4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid
CID 58778936
2-N-(2-chlorophenyl)-1,3-benzoxazole-2,6-diamine
CID 79890014
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 18551065) is 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid is CN(C(=O)Cc1ccc2nc(Nc3ccccc3Cl)oc2c1)c1ccc(C2CN(C(=O)c3ccncc3)CC2C(=O)O)cc1.
What is the InChIKey of 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZKPNJJFPSRNMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN5O5/c1-38(30(40)17-20-6-11-28-29(16-20)44-33(37-28)36-27-5-3-2-4-26(27)34)23-9-7-21(8-10-23)24-18-39(19-25(24)32(42)43)31(41)22-12-14-35-15-13-22/h2-16,24-25H,17-19H2,1H3,(H,36,37)(H,42,43).
What are the key properties of 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 610.07 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18551065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).