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

C27H27FN8O5S — CID 135451835

IUPAC(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)c2nn[nH]n2)C(=O)O)c(F)c1
InChIInChI=1S/C27H27FN8O5S/c1-4-9-36(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)38)18-7-8-19(21(28)13-18)24(37)31-22(26(39)40)6-5-10-42(41)27-32-34-35-33-27/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t22-,42?/m0/s1
InChIKeyYKWFBMGKRFNJQM-RJEKAADTSA-N
MW594.63 g/mol
LogP1.60
Rot. Bonds12

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

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid (PubChem CID 135451835) has the molecular formula C27H27FN8O5S and a molecular weight of 594.63 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]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid
PubChem CID135451835
Molecular FormulaC27H27FN8O5S
Molecular Weight594.63 g/mol
Exact Mass594.18
IUPAC Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)c2nn[nH]n2)C(=O)O)c(F)c1
InChIInChI=1S/C27H27FN8O5S/c1-4-9-36(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)38)18-7-8-19(21(28)13-18)24(37)31-22(26(39)40)6-5-10-42(41)27-32-34-35-33-27/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t22-,42?/m0/s1
InChIKeyYKWFBMGKRFNJQM-RJEKAADTSA-N
XLogP1.60
TPSA186.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.63
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid?
The IUPAC name of (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid (CID 135451835) is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic 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]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=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]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid?
The InChIKey is YKWFBMGKRFNJQM-RJEKAADTSA-N. The full InChI is InChI=1S/C27H27FN8O5S/c1-4-9-36(14-17-12-20-23(11-15(17)2)29-16(3)30-25(20)38)18-7-8-19(21(28)13-18)24(37)31-22(26(39)40)6-5-10-42(41)27-32-34-35-33-27/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,31,37)(H,39,40)(H,29,30,38)(H,32,33,34,35)/t22-,42?/m0/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]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid?
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-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-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-(2H-tetrazol-5-ylsulfinyl)pentanoic acid is sourced from PubChem (CID 135451835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).