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

C20H23Cl2N3O7 — CID 59043739

IUPAC(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1c(Cl)cc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C20H23Cl2N3O7/c1-10(23-18(29)11-6-13(21)17(32-2)14(22)7-11)20(31)25-5-3-4-15(25)19(30)24-12(9-26)8-16(27)28/h6-7,9-10,12,15H,3-5,8H2,1-2H3,(H,23,29)(H,24,30)(H,27,28)/t10-,12-,15-/m0/s1
InChIKeyVZLMACRFEZAEFI-WBIUFABUSA-N
MW488.32 g/mol
LogP1.27
Rot. Bonds9

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

(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 59043739) has the molecular formula C20H23Cl2N3O7 and a molecular weight of 488.32 g/mol. Its IUPAC name is (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID59043739
Molecular FormulaC20H23Cl2N3O7
Molecular Weight488.32 g/mol
Exact Mass487.09
IUPAC Name(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESCOc1c(Cl)cc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1Cl
InChIInChI=1S/C20H23Cl2N3O7/c1-10(23-18(29)11-6-13(21)17(32-2)14(22)7-11)20(31)25-5-3-4-15(25)19(30)24-12(9-26)8-16(27)28/h6-7,9-10,12,15H,3-5,8H2,1-2H3,(H,23,29)(H,24,30)(H,27,28)/t10-,12-,15-/m0/s1
InChIKeyVZLMACRFEZAEFI-WBIUFABUSA-N
XLogP1.27
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 59043739) is (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is COc1c(Cl)cc(C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N[C@H](C=O)CC(=O)O)cc1Cl.
What is the InChIKey of (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is VZLMACRFEZAEFI-WBIUFABUSA-N. The full InChI is InChI=1S/C20H23Cl2N3O7/c1-10(23-18(29)11-6-13(21)17(32-2)14(22)7-11)20(31)25-5-3-4-15(25)19(30)24-12(9-26)8-16(27)28/h6-7,9-10,12,15H,3-5,8H2,1-2H3,(H,23,29)(H,24,30)(H,27,28)/t10-,12-,15-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 488.32 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-1-[(2S)-2-[(3,5-dichloro-4-methoxybenzoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 59043739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).