(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C20H23Cl2N3O7 — CID 89206384

IUPAC(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H23Cl2N3O7/c1-2-14(24-18(30)10-6-12(21)17(29)13(22)7-10)20(32)25-5-3-4-15(25)19(31)23-11(9-26)8-16(27)28/h6-7,9,11,14-15,29H,2-5,8H2,1H3,(H,23,31)(H,24,30)(H,27,28)/t11-,14-,15?/m0/s1
InChIKeyFHAWVKQZPDCHFI-NRHGISANSA-N
MW488.32 g/mol
LogP1.36
Rot. Bonds9

About (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 89206384) has the molecular formula C20H23Cl2N3O7 and a molecular weight of 488.32 g/mol. Its IUPAC name is (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID89206384
Molecular FormulaC20H23Cl2N3O7
Molecular Weight488.32 g/mol
Exact Mass487.09
IUPAC Name(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCC[C@H](NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C20H23Cl2N3O7/c1-2-14(24-18(30)10-6-12(21)17(29)13(22)7-10)20(32)25-5-3-4-15(25)19(31)23-11(9-26)8-16(27)28/h6-7,9,11,14-15,29H,2-5,8H2,1H3,(H,23,31)(H,24,30)(H,27,28)/t11-,14-,15?/m0/s1
InChIKeyFHAWVKQZPDCHFI-NRHGISANSA-N
XLogP1.36
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043754
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
(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-[(4-amino-3-chloro-5-methylbenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977577
3-[[(2S)-1-[(2S)-2-[[3-chloro-4-(propanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001725
3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977652
(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-[[3-chloro-4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18623658
(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(4-hydroxy-1-oxopent-4-en-2-yl)pyrrolidine-2-carboxamide
CID 89001898
3-[[1-[2-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977631
(3S)-3-[[(2S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043809
(3S)-3-[[1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001843

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 89206384) is (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is CC[C@H](NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)N1CCCC1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is FHAWVKQZPDCHFI-NRHGISANSA-N. The full InChI is InChI=1S/C20H23Cl2N3O7/c1-2-14(24-18(30)10-6-12(21)17(29)13(22)7-10)20(32)25-5-3-4-15(25)19(31)23-11(9-26)8-16(27)28/h6-7,9,11,14-15,29H,2-5,8H2,1H3,(H,23,31)(H,24,30)(H,27,28)/t11-,14-,15?/m0/s1.
What are the key properties of (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 488.32 g/mol, XLogP of 1.36, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 89206384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).