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

C33H28ClN5O5 — CID 18551138

IUPAC4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc(Cl)c1Nc1nc2ccc(CC(=O)Nc3ccc(C4CN(C(=O)c5ccncc5)CC4C(=O)O)cc3)cc2o1
InChIInChI=1S/C33H28ClN5O5/c1-19-3-2-4-26(34)30(19)38-33-37-27-10-5-20(15-28(27)44-33)16-29(40)36-23-8-6-21(7-9-23)24-17-39(18-25(24)32(42)43)31(41)22-11-13-35-14-12-22/h2-15,24-25H,16-18H2,1H3,(H,36,40)(H,37,38)(H,42,43)
InChIKeyBXSJVHZCRGDSKN-UHFFFAOYSA-N
MW610.07 g/mol
LogP6.05
Rot. Bonds8

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

4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 18551138) has the molecular formula C33H28ClN5O5 and a molecular weight of 610.07 g/mol. Its IUPAC name is 4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID18551138
Molecular FormulaC33H28ClN5O5
Molecular Weight610.07 g/mol
Exact Mass609.18
IUPAC Name4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc(Cl)c1Nc1nc2ccc(CC(=O)Nc3ccc(C4CN(C(=O)c5ccncc5)CC4C(=O)O)cc3)cc2o1
InChIInChI=1S/C33H28ClN5O5/c1-19-3-2-4-26(34)30(19)38-33-37-27-10-5-20(15-28(27)44-33)16-29(40)36-23-8-6-21(7-9-23)24-17-39(18-25(24)32(42)43)31(41)22-11-13-35-14-12-22/h2-15,24-25H,16-18H2,1H3,(H,36,40)(H,37,38)(H,42,43)
InChIKeyBXSJVHZCRGDSKN-UHFFFAOYSA-N
XLogP6.05
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.07
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551065
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-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551149
1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551091
4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551084
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001
3-[5-[[2-[2-(2,3-dimethylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636502
2-(3-chloro-4-methylanilino)-1,3-benzoxazole-6-carboxylic acid
CID 116690416
(3S,4R)-4-phenyl-1-[3-(pyrazin-2-ylamino)benzoyl]pyrrolidine-3-carboxylic acid
CID 126817902
3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636521
4-[(3S,4R)-4-methoxy-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-3-yl]oxybenzoic acid
CID 58778936

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 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) is 4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid is Cc1cccc(Cl)c1Nc1nc2ccc(CC(=O)Nc3ccc(C4CN(C(=O)c5ccncc5)CC4C(=O)O)cc3)cc2o1.
What is the InChIKey of 4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BXSJVHZCRGDSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN5O5/c1-19-3-2-4-26(34)30(19)38-33-37-27-10-5-20(15-28(27)44-33)16-29(40)36-23-8-6-21(7-9-23)24-17-39(18-25(24)32(42)43)31(41)22-11-13-35-14-12-22/h2-15,24-25H,16-18H2,1H3,(H,36,40)(H,37,38)(H,42,43).
What are the key properties of 4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid?
4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 610.07 g/mol, XLogP of 6.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18551138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).