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

C19H21Cl2N3O6 — CID 59043908

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H21Cl2N3O6/c1-10(22-17(28)11-5-12(20)7-13(21)6-11)19(30)24-4-2-3-15(24)18(29)23-14(9-25)8-16(26)27/h5-7,9-10,14-15H,2-4,8H2,1H3,(H,22,28)(H,23,29)(H,26,27)/t10-,14-,15-/m0/s1
InChIKeyQOMODNUGHOSNIS-LKTVYLICSA-N
MW458.30 g/mol
LogP1.26
Rot. Bonds8

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

(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043908) has the molecular formula C19H21Cl2N3O6 and a molecular weight of 458.30 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043908
Molecular FormulaC19H21Cl2N3O6
Molecular Weight458.30 g/mol
Exact Mass457.08
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C19H21Cl2N3O6/c1-10(22-17(28)11-5-12(20)7-13(21)6-11)19(30)24-4-2-3-15(24)18(29)23-14(9-25)8-16(26)27/h5-7,9-10,14-15H,2-4,8H2,1H3,(H,22,28)(H,23,29)(H,26,27)/t10-,14-,15-/m0/s1
InChIKeyQOMODNUGHOSNIS-LKTVYLICSA-N
XLogP1.26
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-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-[[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-(1,3-benzodioxole-5-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977631
(3S)-3-[[1-[2-[[3-(dimethylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206345
(3S)-3-[[(2S)-1-[(2S)-2-[[4-(3-methylbutanoylamino)benzoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043789
(3S)-3-[[1-[(2S)-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89206384
(2S)-1-[(2S)-2-[(4-acetamido-3-chlorobenzoyl)amino]propanoyl]-N-(4-hydroxy-1-oxopent-4-en-2-yl)pyrrolidine-2-carboxamide
CID 89001898
(3S)-3-[[1-[(2S)-2-(naphthalene-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 89001866

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043908) is (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is QOMODNUGHOSNIS-LKTVYLICSA-N. The full InChI is InChI=1S/C19H21Cl2N3O6/c1-10(22-17(28)11-5-12(20)7-13(21)6-11)19(30)24-4-2-3-15(24)18(29)23-14(9-25)8-16(26)27/h5-7,9-10,14-15H,2-4,8H2,1H3,(H,22,28)(H,23,29)(H,26,27)/t10-,14-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 458.30 g/mol, XLogP of 1.26, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).