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

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

(2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid (PubChem CID 135856545) has the molecular formula C27H27FN8O5S and a molecular weight of 594.63 g/mol. Its IUPAC name is (2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid
PubChem CID	135856545
Molecular Formula	C27H27FN8O5S
Molecular Weight	594.63 g/mol
Exact Mass	594.18
IUPAC Name	(2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid
SMILES	C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1c(F)cccc1C(=O)N[C@@H](CCCS(=O)c1nn[nH]n1)C(=O)O
InChI	InChI=1S/C27H27FN8O5S/c1-4-10-36(14-17-13-19-22(12-15(17)2)29-16(3)30-25(19)38)23-18(7-5-8-20(23)28)24(37)31-21(26(39)40)9-6-11-42(41)27-32-34-35-33-27/h1,5,7-8,12-13,21H,6,9-11,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t21-,42?/m0/s1
InChIKey	KFIYGSHRYDTJIM-KOTQWINRSA-N
XLogP	1.60
TPSA	186.92 Å²
H-Bond Donors	4
H-Bond Acceptors	9
Rotatable Bonds	12
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.63
LogP ≤ 5	1.60
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-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid?

The IUPAC name of (2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid (CID 135856545) is (2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1c(F)cccc1C(=O)N[C@@H](CCCS(=O)c1nn[nH]n1)C(=O)O.

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

The InChIKey is KFIYGSHRYDTJIM-KOTQWINRSA-N. The full InChI is InChI=1S/C27H27FN8O5S/c1-4-10-36(14-17-13-19-22(12-15(17)2)29-16(3)30-25(19)38)23-18(7-5-8-20(23)28)24(37)31-21(26(39)40)9-6-11-42(41)27-32-34-35-33-27/h1,5,7-8,12-13,21H,6,9-11,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t21-,42?/m0/s1.

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

(2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid has a molecular weight of 594.63 g/mol, XLogP of 1.60, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-3-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid is sourced from PubChem (CID 135856545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).