4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid

C29H27N3O5 — CID 77441005

IUPAC4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc2n(n1)CCOc1ccccc1-2
InChIInChI=1S/C29H27N3O5/c33-26(29(35)36)17-22(16-19-10-12-21(13-11-19)20-6-2-1-3-7-20)30-28(34)24-18-25-23-8-4-5-9-27(23)37-15-14-32(25)31-24/h1-13,18,22,26,33H,14-17H2,(H,30,34)(H,35,36)
InChIKeyRRMZMAKPAVHIJT-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.79
Rot. Bonds8

About 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid

4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid (PubChem CID 77441005) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid.

Molecular Properties

Compound Name4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
PubChem CID77441005
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC Name4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
SMILESO=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc2n(n1)CCOc1ccccc1-2
InChIInChI=1S/C29H27N3O5/c33-26(29(35)36)17-22(16-19-10-12-21(13-11-19)20-6-2-1-3-7-20)30-28(34)24-18-25-23-8-4-5-9-27(23)37-15-14-32(25)31-24/h1-13,18,22,26,33H,14-17H2,(H,30,34)(H,35,36)
InChIKeyRRMZMAKPAVHIJT-UHFFFAOYSA-N
XLogP3.79
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid with MolForge

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Related Compounds

6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
CID 67977221
5-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]furan-2-carboxylic acid
CID 67977223
(2R,4R)-2-hydroxy-4-[[5-(hydroxymethyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969965
(2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67970051
(2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969619
(2R,4R)-2-hydroxy-4-[[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969724
3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid
CID 67969684
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 122420570
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid
CID 118311599
(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969702
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 90387609
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 78320183

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The IUPAC name of 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid (CID 77441005) is 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid.
What is the SMILES notation for 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The canonical SMILES for 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid is O=C(NC(Cc1ccc(-c2ccccc2)cc1)CC(O)C(=O)O)c1cc2n(n1)CCOc1ccccc1-2.
What is the InChIKey of 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
The InChIKey is RRMZMAKPAVHIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c33-26(29(35)36)17-22(16-19-10-12-21(13-11-19)20-6-2-1-3-7-20)30-28(34)24-18-25-23-8-4-5-9-27(23)37-15-14-32(25)31-24/h1-13,18,22,26,33H,14-17H2,(H,30,34)(H,35,36).
What are the key properties of 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid?
4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid has a molecular weight of 497.55 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid is sourced from PubChem (CID 77441005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).