4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid

C33H35N5O7 — CID 18551069

IUPAC4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(Nc2nc3ccc(CC(=O)Nc4ccc(C5CN(C(=O)CN6CCOCC6)CC5C(=O)O)cc4)cc3o2)c1
InChIInChI=1S/C33H35N5O7/c1-43-25-4-2-3-24(17-25)35-33-36-28-10-5-21(15-29(28)45-33)16-30(39)34-23-8-6-22(7-9-23)26-18-38(19-27(26)32(41)42)31(40)20-37-11-13-44-14-12-37/h2-10,15,17,26-27H,11-14,16,18-20H2,1H3,(H,34,39)(H,35,36)(H,41,42)
InChIKeyBRYFJRCYFTUARL-UHFFFAOYSA-N
MW613.67 g/mol
LogP3.72
Rot. Bonds10

About 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid

4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 18551069) has the molecular formula C33H35N5O7 and a molecular weight of 613.67 g/mol. Its IUPAC name is 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID18551069
Molecular FormulaC33H35N5O7
Molecular Weight613.67 g/mol
Exact Mass613.25
IUPAC Name4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(Nc2nc3ccc(CC(=O)Nc4ccc(C5CN(C(=O)CN6CCOCC6)CC5C(=O)O)cc4)cc3o2)c1
InChIInChI=1S/C33H35N5O7/c1-43-25-4-2-3-24(17-25)35-33-36-28-10-5-21(15-29(28)45-33)16-30(39)34-23-8-6-22(7-9-23)26-18-38(19-27(26)32(41)42)31(40)20-37-11-13-44-14-12-37/h2-10,15,17,26-27H,11-14,16,18-20H2,1H3,(H,34,39)(H,35,36)(H,41,42)
InChIKeyBRYFJRCYFTUARL-UHFFFAOYSA-N
XLogP3.72
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.67
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

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-(2-chloro-6-methylanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551138
1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551091
N-(4-methoxyphenyl)-2-morpholin-4-ylacetamide;oxalic acid
CID 11948773
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-(3-methoxyphenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 94516313
2-(3-methoxyphenyl)-N-[4-[(2-piperidin-1-ylacetyl)amino]phenyl]acetamide
CID 131909721
(3R,4S)-1-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 167790991
4-[3-[3-(2-anilino-1,3-benzoxazol-6-yl)propanoylamino]phenoxy]butanoic acid
CID 68819554
(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70720231
(3S,4R)-4-phenyl-1-(2-pyrrolidin-1-ylacetyl)pyrrolidine-3-carboxylic acid
CID 166299597

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 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) is 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid is COc1cccc(Nc2nc3ccc(CC(=O)Nc4ccc(C5CN(C(=O)CN6CCOCC6)CC5C(=O)O)cc4)cc3o2)c1.
What is the InChIKey of 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BRYFJRCYFTUARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O7/c1-43-25-4-2-3-24(17-25)35-33-36-28-10-5-21(15-29(28)45-33)16-30(39)34-23-8-6-22(7-9-23)26-18-38(19-27(26)32(41)42)31(40)20-37-11-13-44-14-12-37/h2-10,15,17,26-27H,11-14,16,18-20H2,1H3,(H,34,39)(H,35,36)(H,41,42).
What are the key properties of 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid?
4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 613.67 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[2-(3-methoxyanilino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 18551069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).