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

C31H29N5O6 — CID 18550983

IUPAC4-[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
SMILESCC1C=C(C(=O)N2CC(C(=O)O)C(c3ccc(NC(=O)Cc4ccc5nc(Nc6ccccc6)oc5c4)cc3)C2)NO1
InChIInChI=1S/C31H29N5O6/c1-18-13-26(35-42-18)29(38)36-16-23(24(17-36)30(39)40)20-8-10-22(11-9-20)32-28(37)15-19-7-12-25-27(14-19)41-31(34-25)33-21-5-3-2-4-6-21/h2-14,18,23-24,35H,15-17H2,1H3,(H,32,37)(H,33,34)(H,39,40)
InChIKeyJCYUPPQSFQLHAS-UHFFFAOYSA-N
MW567.60 g/mol
LogP4.19
Rot. Bonds8

About 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

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 (PubChem CID 18550983) has the molecular formula C31H29N5O6 and a molecular weight of 567.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID18550983
Molecular FormulaC31H29N5O6
Molecular Weight567.60 g/mol
Exact Mass567.21
IUPAC Name4-[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
SMILESCC1C=C(C(=O)N2CC(C(=O)O)C(c3ccc(NC(=O)Cc4ccc5nc(Nc6ccccc6)oc5c4)cc3)C2)NO1
InChIInChI=1S/C31H29N5O6/c1-18-13-26(35-42-18)29(38)36-16-23(24(17-36)30(39)40)20-8-10-22(11-9-20)32-28(37)15-19-7-12-25-27(14-19)41-31(34-25)33-21-5-3-2-4-6-21/h2-14,18,23-24,35H,15-17H2,1H3,(H,32,37)(H,33,34)(H,39,40)
InChIKeyJCYUPPQSFQLHAS-UHFFFAOYSA-N
XLogP4.19
TPSA146.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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
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
4-[4-[[2-[2-(2-chloroanilino)-1,3-benzoxazol-6-yl]acetyl]-methylamino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551065
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
2-[1-[2-[[2-(2-anilino-1,3-benzoxazol-6-yl)acetyl]amino]acetyl]piperidin-2-yl]acetic acid
CID 44571322
3-[5-[[2-[2-(pyridin-3-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]-2-pyridinyl]butanoic acid
CID 20636521
4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
CID 68819554
(3R,4S)-1-[(2-methylquinolin-6-yl)methyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167885486
6-methyl-N-phenyl-1,3-benzoxazol-2-amine
CID 59991820
N-(2-anilino-1,3-benzoxazol-5-yl)pentanamide
CID 142744266

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=C(C(=O)N2CC(C(=O)O)C(c3ccc(NC(=O)Cc4ccc5nc(Nc6ccccc6)oc5c4)cc3)C2)NO1.
What is the InChIKey of 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?
The InChIKey is JCYUPPQSFQLHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O6/c1-18-13-26(35-42-18)29(38)36-16-23(24(17-36)30(39)40)20-8-10-22(11-9-20)32-28(37)15-19-7-12-25-27(14-19)41-31(34-25)33-21-5-3-2-4-6-21/h2-14,18,23-24,35H,15-17H2,1H3,(H,32,37)(H,33,34)(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 567.60 g/mol, XLogP of 4.19, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18550983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).