(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid

C28H28FN7O7S — CID 135515299

IUPAC(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2n[nH]c(=O)[nH]2)C(=O)O)c(F)c1
InChIInChI=1S/C28H28FN7O7S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-44(42,43)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-/m0/s1
InChIKeyCQJVPMWQKZXCFV-QFIPXVFZSA-N
MW625.64 g/mol
LogP1.17
Rot. Bonds12

About (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid

(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid (PubChem CID 135515299) has the molecular formula C28H28FN7O7S and a molecular weight of 625.64 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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid
PubChem CID135515299
Molecular FormulaC28H28FN7O7S
Molecular Weight625.64 g/mol
Exact Mass625.18
IUPAC Name(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2n[nH]c(=O)[nH]2)C(=O)O)c(F)c1
InChIInChI=1S/C28H28FN7O7S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-44(42,43)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-/m0/s1
InChIKeyCQJVPMWQKZXCFV-QFIPXVFZSA-N
XLogP1.17
TPSA211.07 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.64
LogP ≤ 51.17
H-Bond Donors ≤ 55
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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid (CID 135515299) is (2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)c2n[nH]c(=O)[nH]2)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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid?
The InChIKey is CQJVPMWQKZXCFV-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28FN7O7S/c1-4-9-36(14-17-12-20-23(11-15(17)2)30-16(3)31-25(20)38)18-7-8-19(21(29)13-18)24(37)32-22(26(39)40)6-5-10-44(42,43)28-33-27(41)34-35-28/h1,7-8,11-13,22H,5-6,9-10,14H2,2-3H3,(H,32,37)(H,39,40)(H,30,31,38)(H2,33,34,35,41)/t22-/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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid?
(2S)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]-5-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid has a molecular weight of 625.64 g/mol, XLogP of 1.17, 12 rotatable bonds, 5 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-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)sulfonyl]pentanoic acid is sourced from PubChem (CID 135515299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).