(3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C17H18Cl2N4O6 — CID 88870943

IUPAC(3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N4O6/c18-14-10(3-4-20-15(14)19)16(28)21-7-12(25)23-5-1-2-11(23)17(29)22-9(8-24)6-13(26)27/h3-4,8-9,11H,1-2,5-7H2,(H,21,28)(H,22,29)(H,26,27)/t9-,11-/m0/s1
InChIKeyHQQQAPINHSPBIS-ONGXEEELSA-N
MW445.26 g/mol
LogP0.27
Rot. Bonds8

About (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 88870943) has the molecular formula C17H18Cl2N4O6 and a molecular weight of 445.26 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID88870943
Molecular FormulaC17H18Cl2N4O6
Molecular Weight445.26 g/mol
Exact Mass444.06
IUPAC Name(3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESO=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1Cl
InChIInChI=1S/C17H18Cl2N4O6/c18-14-10(3-4-20-15(14)19)16(28)21-7-12(25)23-5-1-2-11(23)17(29)22-9(8-24)6-13(26)27/h3-4,8-9,11H,1-2,5-7H2,(H,21,28)(H,22,29)(H,26,27)/t9-,11-/m0/s1
InChIKeyHQQQAPINHSPBIS-ONGXEEELSA-N
XLogP0.27
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.26
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[(2S)-1-[2-[(2-chloro-3-hydroxybenzoyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 88985090
(3S)-3-[[(2S)-1-[(2S)-2-[[2-chloro-3-(trifluoromethyl)benzoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730879
N-[2-[(2S)-2-(2-chloroacetyl)pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 90655562
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichlorobenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59043908
3-[[1-[2-(isoquinoline-1-carbonylamino)butanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977652
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 11214372
(3S)-3-[[(2S)-1-[(2S)-2-[(4-acetamido-2-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 59730854
3-[[1-[2-(isoquinoline-1-carbonylamino)propanoyl]piperidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 22977658
(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-[[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
(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-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 88870943) is (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is O=C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1ccnc(Cl)c1Cl.
What is the InChIKey of (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is HQQQAPINHSPBIS-ONGXEEELSA-N. The full InChI is InChI=1S/C17H18Cl2N4O6/c18-14-10(3-4-20-15(14)19)16(28)21-7-12(25)23-5-1-2-11(23)17(29)22-9(8-24)6-13(26)27/h3-4,8-9,11H,1-2,5-7H2,(H,21,28)(H,22,29)(H,26,27)/t9-,11-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 445.26 g/mol, XLogP of 0.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[2-[(2,3-dichloropyridine-4-carbonyl)amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 88870943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).