(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid

About (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid (PubChem CID 135501172) has the molecular formula C25H23FN8O5S and a molecular weight of 566.58 g/mol. Its IUPAC name is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid
PubChem CID	135501172
Molecular Formula	C25H23FN8O5S
Molecular Weight	566.58 g/mol
Exact Mass	566.15
IUPAC Name	(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid
SMILES	C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](CS(=O)c2nn[nH]n2)C(=O)O)c(F)c1
InChI	InChI=1S/C25H23FN8O5S/c1-4-7-34(11-15-9-18-20(8-13(15)2)27-14(3)28-23(18)36)16-5-6-17(19(26)10-16)22(35)29-21(24(37)38)12-40(39)25-30-32-33-31-25/h1,5-6,8-10,21H,7,11-12H2,2-3H3,(H,29,35)(H,37,38)(H,27,28,36)(H,30,31,32,33)/t21-,40?/m1/s1
InChIKey	GDVFWDWBYIYNPW-UKOKLZMDSA-N
XLogP	0.82
TPSA	186.92 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.58
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid?

The IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid (CID 135501172) is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid?

The canonical SMILES for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@H](CS(=O)c2nn[nH]n2)C(=O)O)c(F)c1.

What is the InChIKey of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid?

The InChIKey is GDVFWDWBYIYNPW-UKOKLZMDSA-N. The full InChI is InChI=1S/C25H23FN8O5S/c1-4-7-34(11-15-9-18-20(8-13(15)2)27-14(3)28-23(18)36)16-5-6-17(19(26)10-16)22(35)29-21(24(37)38)12-40(39)25-30-32-33-31-25/h1,5-6,8-10,21H,7,11-12H2,2-3H3,(H,29,35)(H,37,38)(H,27,28,36)(H,30,31,32,33)/t21-,40?/m1/s1.

What are the key properties of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid?

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid has a molecular weight of 566.58 g/mol, XLogP of 0.82, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-3-(2H-tetrazol-5-ylsulfinyl)propanoic acid is sourced from PubChem (CID 135501172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).