2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid

C26H36ClN4O7+ — CID 91254487

IUPAC2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)[N+]2(C(=O)NC(CC=O)C(=O)O)CCCC2)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C26H35ClN4O7/c1-15(2)21(33)28-16-8-9-17(18(27)14-16)22(34)30-20(26(3,4)5)23(35)31(11-6-7-12-31)25(38)29-19(10-13-32)24(36)37/h8-9,13-15,19-20H,6-7,10-12H2,1-5H3,(H3-,28,29,30,33,34,36,37,38)/p+1/t19?,20-/m1/s1
InChIKeyGCXHADGHWPMTLN-GFOWMXPYSA-O
MW552.05 g/mol
LogP2.97
Rot. Bonds9

About 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid

2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 91254487) has the molecular formula C26H36ClN4O7+ and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
PubChem CID91254487
Molecular FormulaC26H36ClN4O7+
Molecular Weight552.05 g/mol
Exact Mass551.23
IUPAC Name2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)[N+]2(C(=O)NC(CC=O)C(=O)O)CCCC2)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C26H35ClN4O7/c1-15(2)21(33)28-16-8-9-17(18(27)14-16)22(34)30-20(26(3,4)5)23(35)31(11-6-7-12-31)25(38)29-19(10-13-32)24(36)37/h8-9,13-15,19-20H,6-7,10-12H2,1-5H3,(H3-,28,29,30,33,34,36,37,38)/p+1/t19?,20-/m1/s1
InChIKeyGCXHADGHWPMTLN-GFOWMXPYSA-O
XLogP2.97
TPSA158.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid
CID 87185308
2-[(4-bromo-2-chlorobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 43805447
2-chloro-4-(2-methylpropanoylamino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 70805291
2-[(2,4-dichlorobenzoyl)amino]-3-methyl-3-sulfanylbutanoic acid
CID 16773416
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730854
3-[2-[[2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-ethylamino]butanoylamino]-4-oxobutanoic acid
CID 89108822
N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
CID 46521328
3-[[1-[2-[[2-chloro-4-(propanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]-5-ethylpyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89108823
N-(2-amino-2-methylpropyl)-2-chloro-5-(2-methylpropanoylamino)benzamide
CID 119630765
2-chloro-4-[2-[cyclohexyl(methyl)amino]propanoylamino]-N-ethylbenzamide
CID 131915716
(2R)-2-[(2-chloro-5-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 106500408
2-chloro-N-methyl-4-(3-methylbutan-2-ylcarbamoylamino)benzamide
CID 47325828

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid (CID 91254487) is 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid is CC(C)C(=O)Nc1ccc(C(=O)N[C@H](C(=O)[N+]2(C(=O)NC(CC=O)C(=O)O)CCCC2)C(C)(C)C)c(Cl)c1.
What is the InChIKey of 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is GCXHADGHWPMTLN-GFOWMXPYSA-O. The full InChI is InChI=1S/C26H35ClN4O7/c1-15(2)21(33)28-16-8-9-17(18(27)14-16)22(34)30-20(26(3,4)5)23(35)31(11-6-7-12-31)25(38)29-19(10-13-32)24(36)37/h8-9,13-15,19-20H,6-7,10-12H2,1-5H3,(H3-,28,29,30,33,34,36,37,38)/p+1/t19?,20-/m1/s1.
What are the key properties of 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid?
2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 552.05 g/mol, XLogP of 2.97, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-2-[[2-chloro-4-(2-methylpropanoylamino)benzoyl]amino]-3,3-dimethylbutanoyl]pyrrolidin-1-ium-1-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 91254487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).