(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C21H28N4O6 — CID 89206345

IUPAC(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1cccc(N(C)C)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H28N4O6/c1-13(22-19(29)14-6-4-7-16(10-14)24(2)3)21(31)25-9-5-8-17(25)20(30)23-15(12-26)11-18(27)28/h4,6-7,10,12-13,15,17H,5,8-9,11H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)/t13?,15-,17?/m0/s1
InChIKeyJBASTIFHNWQEMA-GULBITTBSA-N
MW432.48 g/mol
LogP0.02
Rot. Bonds9

About (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89206345) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID89206345
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Name(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC(NC(=O)c1cccc(N(C)C)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H28N4O6/c1-13(22-19(29)14-6-4-7-16(10-14)24(2)3)21(31)25-9-5-8-17(25)20(30)23-15(12-26)11-18(27)28/h4,6-7,10,12-13,15,17H,5,8-9,11H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)/t13?,15-,17?/m0/s1
InChIKeyJBASTIFHNWQEMA-GULBITTBSA-N
XLogP0.02
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-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

3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977631
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043789
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043739
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
3-[[1-[2-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
(3S)-3-[[(2S)-1-[(2S)-2-[1-[4-[acetyl(methyl)amino]phenyl]ethenylamino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001747
(3S)-4-oxo-3-[[(2S)-1-[2-(phenoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]butanoic acid
CID 89206466

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 89206345) is (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC(NC(=O)c1cccc(N(C)C)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is JBASTIFHNWQEMA-GULBITTBSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-13(22-19(29)14-6-4-7-16(10-14)24(2)3)21(31)25-9-5-8-17(25)20(30)23-15(12-26)11-18(27)28/h4,6-7,10,12-13,15,17H,5,8-9,11H2,1-3H3,(H,22,29)(H,23,30)(H,27,28)/t13?,15-,17?/m0/s1.
What are the key properties of (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 432.48 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89206345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).