[3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid

C32H39N3O6 — CID 90968822

IUPAC[3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid
SMILESCCCN(CCc1cccc(OCc2ccccc2)c1O)C(=O)N(CC(C)CC)C(=O)c1cccc(NC(=O)O)c1
InChIInChI=1S/C32H39N3O6/c1-4-18-34(19-17-25-13-10-16-28(29(25)36)41-22-24-11-7-6-8-12-24)32(40)35(21-23(3)5-2)30(37)26-14-9-15-27(20-26)33-31(38)39/h6-16,20,23,33,36H,4-5,17-19,21-22H2,1-3H3,(H,38,39)
InChIKeyJONRXNKDXBXGKT-UHFFFAOYSA-N
MW561.68 g/mol
LogP6.62
Rot. Bonds13

About [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid

[3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid (PubChem CID 90968822) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid
PubChem CID90968822
Molecular FormulaC32H39N3O6
Molecular Weight561.68 g/mol
Exact Mass561.28
IUPAC Name[3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid
SMILESCCCN(CCc1cccc(OCc2ccccc2)c1O)C(=O)N(CC(C)CC)C(=O)c1cccc(NC(=O)O)c1
InChIInChI=1S/C32H39N3O6/c1-4-18-34(19-17-25-13-10-16-28(29(25)36)41-22-24-11-7-6-8-12-24)32(40)35(21-23(3)5-2)30(37)26-14-9-15-27(20-26)33-31(38)39/h6-16,20,23,33,36H,4-5,17-19,21-22H2,1-3H3,(H,38,39)
InChIKeyJONRXNKDXBXGKT-UHFFFAOYSA-N
XLogP6.62
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[3-[[2-(2-hydroxy-3-methoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]methyl]carbamate
CID 91295422
3-[[2-(3-phenylmethoxyanilino)acetyl]amino]-N,N-dipropylbenzamide
CID 54826503
1-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-3-(3-methoxyphenyl)urea
CID 57139589
N-benzyl-N-methyl-3-[[2-(2-phenylmethoxyanilino)acetyl]amino]benzamide
CID 54828122
3-[(2-phenoxyacetyl)amino]-N,N-dipropylbenzamide
CID 26162248
(2S)-2-amino-N-[1-(2-hydroxy-3-phenylmethoxyphenyl)pentan-3-yl]-4-phenylbutanamide
CID 57111343
3-[[2-(2-phenylmethoxyanilino)acetyl]amino]-N-propan-2-ylbenzamide
CID 54827989
3-(2-hydroxy-3-phenylmethoxyphenyl)-2-methylpropanoic acid
CID 117461801
3-[[3-(2-phenylethoxy)benzoyl]amino]-N,N-dipropylbenzamide
CID 26162531
3-[[2-[2-(2-ethoxyethoxy)anilino]acetyl]amino]-N,N-dipropylbenzamide
CID 54827668
3-[[2-[(E)-[amino-(2-phenylmethoxyphenyl)methylidene]amino]oxyacetyl]amino]-N,N-dimethylbenzamide
CID 56502458
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-N,N-dipropylbenzamide
CID 26162321

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid?
The IUPAC name of [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid (CID 90968822) is [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid is CCCN(CCc1cccc(OCc2ccccc2)c1O)C(=O)N(CC(C)CC)C(=O)c1cccc(NC(=O)O)c1.
What is the InChIKey of [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid?
The InChIKey is JONRXNKDXBXGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-4-18-34(19-17-25-13-10-16-28(29(25)36)41-22-24-11-7-6-8-12-24)32(40)35(21-23(3)5-2)30(37)26-14-9-15-27(20-26)33-31(38)39/h6-16,20,23,33,36H,4-5,17-19,21-22H2,1-3H3,(H,38,39).
What are the key properties of [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid?
[3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid has a molecular weight of 561.68 g/mol, XLogP of 6.62, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-hydroxy-3-phenylmethoxyphenyl)ethyl-propylcarbamoyl]-(2-methylbutyl)carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 90968822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).