(2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide

C26H32ClN3O4 — CID 23648424

IUPAC(2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C26H32ClN3O4/c1-18(2)14-23(30-25(32)26(3,4)34-22-12-10-20(27)11-13-22)24(31)29-21(15-28)17-33-16-19-8-6-5-7-9-19/h5-13,18,21,23H,14,16-17H2,1-4H3,(H,29,31)(H,30,32)/t21-,23+/m1/s1
InChIKeyAMJZLJJCJXONIE-GGAORHGYSA-N
MW486.01 g/mol
LogP4.25
Rot. Bonds12

About (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide

(2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide (PubChem CID 23648424) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide
PubChem CID23648424
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name(2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C26H32ClN3O4/c1-18(2)14-23(30-25(32)26(3,4)34-22-12-10-20(27)11-13-22)24(31)29-21(15-28)17-33-16-19-8-6-5-7-9-19/h5-13,18,21,23H,14,16-17H2,1-4H3,(H,29,31)(H,30,32)/t21-,23+/m1/s1
InChIKeyAMJZLJJCJXONIE-GGAORHGYSA-N
XLogP4.25
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide with MolForge

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Related Compounds

1-[2-Amino-2-cyclohexyl-acetyl]-pyrrolidine-3-carboxylic acid 5-chloro-2-(2-ethylcarbamoyl-ethoxy)-benzylamide
CID 448677
(5S,11R)-25-chloro-11-cyclohexyl-21-oxa-3,9,12,18-tetrazatricyclo[20.4.0.05,9]hexacosa-1(22),23,25-triene-4,10,13,19-tetrone
CID 9984568
N-[(1R,2S)-2-(5-Chloro-2-cyano-phenoxy)-1-methyl-2-phenyl-ethyl]-2-cyano-butyramide
CID 44288674
(6S,9R,12R)-6-[(2S)-butan-2-yl]-12-[(4-chlorophenyl)methyl]-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 57399248
N-[2-(4-Chlorophenoxy)ethyl]-3-(4-methoxyphenyl)propanamide
CID 578622
(6R,9R,12S)-12-(aminomethyl)-6-[(4-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11168753
(6R,9R,12S)-12-(aminomethyl)-6-[(3-chlorophenyl)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11398651
(6R,9R,12S)-6-[(4-chlorophenyl)methyl]-12-[(dimethylamino)methyl]-9-propan-2-yl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11410548
(3R,6S,9R,12R)-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-3,8,9-trimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11692516
(6S,9R,12R)-12-[(4-chlorophenyl)methyl]-6-cyclopropyl-8,9-dimethyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-7,10,13-trione
CID 11584702
2-(4-chloro-2-methylphenoxy)-N-(4-phenylbutyl)propanamide
CID 3676549
(2R)-2-[4-(4-chlorophenoxy)butyl]-N-[(2S)-3,3-dimethyl-1-oxo-1-(2-phenylethylamino)butan-2-yl]-N'-hydroxybutanediamide
CID 10256513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide (CID 23648424) is (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)C(C)(C)Oc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide?
The InChIKey is AMJZLJJCJXONIE-GGAORHGYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-18(2)14-23(30-25(32)26(3,4)34-22-12-10-20(27)11-13-22)24(31)29-21(15-28)17-33-16-19-8-6-5-7-9-19/h5-13,18,21,23H,14,16-17H2,1-4H3,(H,29,31)(H,30,32)/t21-,23+/m1/s1.
What are the key properties of (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide?
(2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide has a molecular weight of 486.01 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide is sourced from PubChem (CID 23648424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).