(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide

C22H26ClN3O3 — CID 54068731

IUPAC(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NC(=O)CN(C)c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H26ClN3O3/c1-14(2)11-18(24)22(29)25-20(27)13-26(3)19-10-9-16(23)12-17(19)21(28)15-7-5-4-6-8-15/h4-10,12,14,18H,11,13,24H2,1-3H3,(H,25,27,29)/t18-/m0/s1
InChIKeyMEWUCNQYCQZOSR-SFHVURJKSA-N
MW415.92 g/mol
LogP3.02
Rot. Bonds8

About (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide

(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide (PubChem CID 54068731) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide
PubChem CID54068731
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide
SMILESCC(C)C[C@H](N)C(=O)NC(=O)CN(C)c1ccc(Cl)cc1C(=O)c1ccccc1
InChIInChI=1S/C22H26ClN3O3/c1-14(2)11-18(24)22(29)25-20(27)13-26(3)19-10-9-16(23)12-17(19)21(28)15-7-5-4-6-8-15/h4-10,12,14,18H,11,13,24H2,1-3H3,(H,25,27,29)/t18-/m0/s1
InChIKeyMEWUCNQYCQZOSR-SFHVURJKSA-N
XLogP3.02
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-phenylpropanamide
CID 3042184
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-3-methylbutanamide;oxalic acid
CID 90475753
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-5-(diaminomethylideneamino)pentanamide
CID 70559434
2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]acetamide;hydrobromide
CID 70561655
(2S)-2-amino-N-[2-(2-benzoyl-N-methylanilino)acetyl]propanamide
CID 54451603
2-amino-N-[2-(2-benzoyl-4-chloro-N-propan-2-ylanilino)acetyl]acetamide
CID 3057617
(2S)-2-amino-N-[(2S)-1-(2-benzoyl-4-chloro-N-methylanilino)-1-oxopropan-2-yl]-3-phenylpropanamide;hydrochloride
CID 70563004
2-amino-N-[2-(2-benzoyl-4-chloroanilino)acetyl]propanamide
CID 21152776
N-(2-benzoyl-4-chlorophenyl)-N-bromoacetamide
CID 154157817
2-amino-N-[2-[2-benzoyl-4-chloro-N-[2-(diethylamino)ethyl]anilino]acetyl]acetamide;dihydrochloride
CID 3057618
N-(2-benzoyl-4-chlorophenyl)-N-chloroacetamide
CID 139392236
N-(2-benzoyl-4-chlorophenyl)-2-[cyclohexyl(propan-2-yl)amino]-N-methylacetamide;hydrochloride
CID 3053911

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide (CID 54068731) is (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide is CC(C)C[C@H](N)C(=O)NC(=O)CN(C)c1ccc(Cl)cc1C(=O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide?
The InChIKey is MEWUCNQYCQZOSR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-14(2)11-18(24)22(29)25-20(27)13-26(3)19-10-9-16(23)12-17(19)21(28)15-7-5-4-6-8-15/h4-10,12,14,18H,11,13,24H2,1-3H3,(H,25,27,29)/t18-/m0/s1.
What are the key properties of (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide?
(2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide has a molecular weight of 415.92 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-(2-benzoyl-4-chloro-N-methylanilino)acetyl]-4-methylpentanamide is sourced from PubChem (CID 54068731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).