(3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C21H26F2N4O6 — CID 59043942

IUPAC(3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cc(F)c(N(C)C)c(F)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H26F2N4O6/c1-11(24-19(31)12-7-14(22)18(26(2)3)15(23)8-12)21(33)27-6-4-5-16(27)20(32)25-13(10-28)9-17(29)30/h7-8,10-11,13,16H,4-6,9H2,1-3H3,(H,24,31)(H,25,32)(H,29,30)/t11-,13-,16?/m0/s1
InChIKeyVLEQJIUIBKIWGL-BWGCTNMISA-N
MW468.46 g/mol
LogP0.30
Rot. Bonds9

About (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043942) has the molecular formula C21H26F2N4O6 and a molecular weight of 468.46 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043942
Molecular FormulaC21H26F2N4O6
Molecular Weight468.46 g/mol
Exact Mass468.18
IUPAC Name(3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cc(F)c(N(C)C)c(F)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C21H26F2N4O6/c1-11(24-19(31)12-7-14(22)18(26(2)3)15(23)8-12)21(33)27-6-4-5-16(27)20(32)25-13(10-28)9-17(29)30/h7-8,10-11,13,16H,4-6,9H2,1-3H3,(H,24,31)(H,25,32)(H,29,30)/t11-,13-,16?/m0/s1
InChIKeyVLEQJIUIBKIWGL-BWGCTNMISA-N
XLogP0.30
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043942) is (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1cc(F)c(N(C)C)c(F)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is VLEQJIUIBKIWGL-BWGCTNMISA-N. The full InChI is InChI=1S/C21H26F2N4O6/c1-11(24-19(31)12-7-14(22)18(26(2)3)15(23)8-12)21(33)27-6-4-5-16(27)20(32)25-13(10-28)9-17(29)30/h7-8,10-11,13,16H,4-6,9H2,1-3H3,(H,24,31)(H,25,32)(H,29,30)/t11-,13-,16?/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 468.46 g/mol, XLogP of 0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-2-[[4-(dimethylamino)-3,5-difluorobenzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).