3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

C23H32ClN3O5 — CID 147083287

IUPAC3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C23H32ClN3O5/c1-13(10-20(29)30)26-21(31)18-6-5-9-27(18)22(32)15(23(2,3)4)12-19(28)14-7-8-17(25)16(24)11-14/h7-8,11,13,15,18H,5-6,9-10,12,25H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyBHIQQYMDEXIVAD-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.13
Rot. Bonds8

About 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid

3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 147083287) has the molecular formula C23H32ClN3O5 and a molecular weight of 465.98 g/mol. Its IUPAC name is 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID147083287
Molecular FormulaC23H32ClN3O5
Molecular Weight465.98 g/mol
Exact Mass465.20
IUPAC Name3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C
InChIInChI=1S/C23H32ClN3O5/c1-13(10-20(29)30)26-21(31)18-6-5-9-27(18)22(32)15(23(2,3)4)12-19(28)14-7-8-17(25)16(24)11-14/h7-8,11,13,15,18H,5-6,9-10,12,25H2,1-4H3,(H,26,31)(H,29,30)
InChIKeyBHIQQYMDEXIVAD-UHFFFAOYSA-N
XLogP3.13
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(Z,3S)-3-[[(2R)-1-[(2R)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-chloro-6-ethoxy-6-oxohex-4-enoic acid
CID 71470445
3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119221005
3-[[1-[2-[[4-amino-3-(trifluoromethyl)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-hydroxybutanoic acid
CID 151324980
(2R)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(E,3S)-5-methylimino-1-methylsulfonylpent-1-en-3-yl]pyrrolidine-2-carboxamide
CID 135202177
ethyl (3S)-3-[[(2R)-1-[2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-(2H-tetrazol-5-yl)butanoate
CID 135202259
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
CID 11398092
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043739
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
3-[[1-[2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623658
(3S)-3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59696800

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid (CID 147083287) is 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)C1CCCN1C(=O)C(CC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C.
What is the InChIKey of 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is BHIQQYMDEXIVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O5/c1-13(10-20(29)30)26-21(31)18-6-5-9-27(18)22(32)15(23(2,3)4)12-19(28)14-7-8-17(25)16(24)11-14/h7-8,11,13,15,18H,5-6,9-10,12,25H2,1-4H3,(H,26,31)(H,29,30).
What are the key properties of 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid?
3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 465.98 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2-[2-(4-amino-3-chlorophenyl)-2-oxoethyl]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 147083287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).