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

C26H33ClN4O3 — CID 23648425

IUPAC(2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)C(C)(C)Nc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C26H33ClN4O3/c1-18(2)14-23(30-25(33)26(3,4)31-21-12-10-20(27)11-13-21)24(32)29-22(15-28)17-34-16-19-8-6-5-7-9-19/h5-13,18,22-23,31H,14,16-17H2,1-4H3,(H,29,32)(H,30,33)/t22-,23+/m1/s1
InChIKeyFNBOJIGEVFOKBR-PKTZIBPZSA-N
MW485.03 g/mol
LogP4.29
Rot. Bonds12

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

(2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide (PubChem CID 23648425) has the molecular formula C26H33ClN4O3 and a molecular weight of 485.03 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide
PubChem CID23648425
Molecular FormulaC26H33ClN4O3
Molecular Weight485.03 g/mol
Exact Mass484.22
IUPAC Name(2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)C(C)(C)Nc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIInChI=1S/C26H33ClN4O3/c1-18(2)14-23(30-25(33)26(3,4)31-21-12-10-20(27)11-13-21)24(32)29-22(15-28)17-34-16-19-8-6-5-7-9-19/h5-13,18,22-23,31H,14,16-17H2,1-4H3,(H,29,32)(H,30,33)/t22-,23+/m1/s1
InChIKeyFNBOJIGEVFOKBR-PKTZIBPZSA-N
XLogP4.29
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.03
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

{1-[2-(4-Chloro-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 11811813
{1-[2-(3-Chloro-phenylamino)-ethylcarbamoyl]-3-methyl-butyl}-carbamic acid benzyl ester
CID 10938642
Cbz-Ile-OGly-Sar-NHPh(2-Cl)
CID 24979323
N-(2-chlorophenyl)-2-[3-(propan-2-yloxymethyl)anilino]propanamide
CID 48125023
(2S,4S)-N-(3-chloro-4-fluorophenyl)-N-methyl-4-phenylmethoxypyrrolidine-2-carboxamide
CID 156069680
benzyl N-[1-(4-chloroanilino)-3-methyl-1-oxo-3-sulfanylbutan-2-yl]carbamate
CID 12290496
benzyl N-[1-(4-chloroanilino)-3-iodosulfanyl-3-methyl-1-oxobutan-2-yl]carbamate
CID 12290497
Cbz-Phe-xiIle-Ala-NHPh(4-Cl)
CID 134838541
benzyl N-[(2S)-1-(N-[2-(tert-butylamino)-2-oxoethyl]-4-chloro-2-iodoanilino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]carbamate
CID 162413749
benzyl N-[(2S,3S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611261
benzyl N-[(2S,3S)-1-(4-chloro-2-fluoroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611337
benzyl N-[(2S)-1-(3-chloro-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 9208200

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide (CID 23648425) is (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide is CC(C)C[C@H](NC(=O)C(C)(C)Nc1ccc(Cl)cc1)C(=O)N[C@H](C#N)COCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide?
The InChIKey is FNBOJIGEVFOKBR-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H33ClN4O3/c1-18(2)14-23(30-25(33)26(3,4)31-21-12-10-20(27)11-13-21)24(32)29-22(15-28)17-34-16-19-8-6-5-7-9-19/h5-13,18,22-23,31H,14,16-17H2,1-4H3,(H,29,32)(H,30,33)/t22-,23+/m1/s1.
What are the key properties of (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide?
(2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide has a molecular weight of 485.03 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloroanilino)-2-methylpropanoyl]amino]-N-[(1R)-1-cyano-2-phenylmethoxyethyl]-4-methylpentanamide is sourced from PubChem (CID 23648425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).