(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride

C26H33Cl2N5O5S2 — CID 129295584

About (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride

(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride (PubChem CID 129295584) has the molecular formula C26H33Cl2N5O5S2 and a molecular weight of 630.62 g/mol. Its IUPAC name is (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
• PubChem CID: 129295584
• Molecular Formula: C26H33Cl2N5O5S2
• Molecular Weight: 630.62 g/mol
• Exact Mass: 629.13
• IUPAC Name: (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride
• SMILES: CC(C)[C@@](N)(C(=O)O)C(C)Oc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C.Cl.Cl
• InChI: InChI=1S/C26H31N5O5S2.2ClH/c1-14(2)26(27,24(32)33)15(3)36-20-11-18-17(10-22(20)38(34,35)25(4,5)6)23(29-12-28-18)31-16-7-8-21-19(9-16)30-13-37-21;;/h7-15H,27H2,1-6H3,(H,32,33)(H,28,29,31);2*1H/t15?,26-;;/m0../s1
• InChIKey: YPSYKMFCCXAWBZ-WGOWUVKLSA-N
• XLogP: 5.60
• TPSA: 157.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride?

The IUPAC name of (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride (CID 129295584) is (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride.

What is the SMILES notation for (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride?

The canonical SMILES for (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride is CC(C)[C@@](N)(C(=O)O)C(C)Oc1cc2ncnc(Nc3ccc4scnc4c3)c2cc1S(=O)(=O)C(C)(C)C.Cl.Cl.

What is the InChIKey of (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride?

The InChIKey is YPSYKMFCCXAWBZ-WGOWUVKLSA-N. The full InChI is InChI=1S/C26H31N5O5S2.2ClH/c1-14(2)26(27,24(32)33)15(3)36-20-11-18-17(10-22(20)38(34,35)25(4,5)6)23(29-12-28-18)31-16-7-8-21-19(9-16)30-13-37-21;;/h7-15H,27H2,1-6H3,(H,32,33)(H,28,29,31);2*1H/t15?,26-;;/m0../s1.

What are the key properties of (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride?

(2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride has a molecular weight of 630.62 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-[1-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl]-3-methylbutanoic acid;dihydrochloride is sourced from PubChem (CID 129295584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).