(2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

C25H20Cl2N4O5 — CID 56651317

IUPAC(2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2N4O5/c26-19-10-7-15(13-20(19)27)23(33)28-16-8-5-14(6-9-16)22(32)18(25(35)36)11-12-31-24(34)17-3-1-2-4-21(17)29-30-31/h1-10,13,18,22,32H,11-12H2,(H,28,33)(H,35,36)/t18-,22+/m0/s1
InChIKeyCWVIVYKYODTZNX-PGRDOPGGSA-N
MW527.36 g/mol
LogP4.18
Rot. Bonds8

About (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid

(2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (PubChem CID 56651317) has the molecular formula C25H20Cl2N4O5 and a molecular weight of 527.36 g/mol. Its IUPAC name is (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
PubChem CID56651317
Molecular FormulaC25H20Cl2N4O5
Molecular Weight527.36 g/mol
Exact Mass526.08
IUPAC Name(2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid
SMILESO=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C25H20Cl2N4O5/c26-19-10-7-15(13-20(19)27)23(33)28-16-8-5-14(6-9-16)22(32)18(25(35)36)11-12-31-24(34)17-3-1-2-4-21(17)29-30-31/h1-10,13,18,22,32H,11-12H2,(H,28,33)(H,35,36)/t18-,22+/m0/s1
InChIKeyCWVIVYKYODTZNX-PGRDOPGGSA-N
XLogP4.18
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The IUPAC name of (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid (CID 56651317) is (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid.
What is the SMILES notation for (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The canonical SMILES for (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is O=C(Nc1ccc([C@@H](O)[C@H](CCn2nnc3ccccc3c2=O)C(=O)O)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
The InChIKey is CWVIVYKYODTZNX-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H20Cl2N4O5/c26-19-10-7-15(13-20(19)27)23(33)28-16-8-5-14(6-9-16)22(32)18(25(35)36)11-12-31-24(34)17-3-1-2-4-21(17)29-30-31/h1-10,13,18,22,32H,11-12H2,(H,28,33)(H,35,36)/t18-,22+/m0/s1.
What are the key properties of (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid?
(2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid has a molecular weight of 527.36 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-hydroxymethyl]-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoic acid is sourced from PubChem (CID 56651317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).