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

C33H32FN5O7S — CID 135415306

IUPAC(2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)NC(=O)c2ccccc2)C(=O)O)c(F)c1
InChIInChI=1S/C33H32FN5O7S/c1-4-14-39(19-23-17-26-29(16-20(23)2)35-21(3)36-32(26)42)24-12-13-25(27(34)18-24)31(41)37-28(33(43)44)11-8-15-47(45,46)38-30(40)22-9-6-5-7-10-22/h1,5-7,9-10,12-13,16-18,28H,8,11,14-15,19H2,2-3H3,(H,37,41)(H,38,40)(H,43,44)(H,35,36,42)/t28-/m0/s1
InChIKeyKAELIYIACHZOOI-NDEPHWFRSA-N
MW661.71 g/mol
LogP3.04
Rot. Bonds13

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

(2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid (PubChem CID 135415306) has the molecular formula C33H32FN5O7S and a molecular weight of 661.71 g/mol. Its IUPAC name is (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid
PubChem CID135415306
Molecular FormulaC33H32FN5O7S
Molecular Weight661.71 g/mol
Exact Mass661.20
IUPAC Name(2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid
SMILESC#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)NC(=O)c2ccccc2)C(=O)O)c(F)c1
InChIInChI=1S/C33H32FN5O7S/c1-4-14-39(19-23-17-26-29(16-20(23)2)35-21(3)36-32(26)42)24-12-13-25(27(34)18-24)31(41)37-28(33(43)44)11-8-15-47(45,46)38-30(40)22-9-6-5-7-10-22/h1,5-7,9-10,12-13,16-18,28H,8,11,14-15,19H2,2-3H3,(H,37,41)(H,38,40)(H,43,44)(H,35,36,42)/t28-/m0/s1
InChIKeyKAELIYIACHZOOI-NDEPHWFRSA-N
XLogP3.04
TPSA178.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.71
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

(S)-2-{2-Fluoro-4-[(3-methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 135430807
(S)-2-{4-[Methyl-(3-methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 135469124
(S)-2-{4-[(3-Methyl-1-oxo-1,2-dihydro-benzo[f]quinazolin-9-ylmethyl)-amino]-benzoylamino}-pentanedioic acid
CID 135545871
(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-5-(1H-tetrazole-5-sulfinyl)-pentanoic acid
CID 135451835
(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-5-(1H-tetrazol-5-ylsulfanyl)-pentanoic acid
CID 135515278
(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-5-(5-oxo-4,5-dihydro-1H-[1,2,4]triazole-3-sulfonyl)-pentanoic acid
CID 135515299
(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-5-(5-oxo-4,5-dihydro-1H-[1,2,4]triazole-3-sulfinyl)-pentanoic acid
CID 135518787
(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]hexanedioic acid;2,2,2-trifluoroacetic acid
CID 136078518
(2R)-2-[[(4S)-4-carboxy-4-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]amino]pentanedioic acid;2,2,2-trifluoroacetic acid
CID 136078519
(2S)-2-[[(2S)-4-carboxy-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]-ethylamino]pentanedioic acid
CID 136109142
(2S)-2-[[(2S)-4-carboxy-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]-prop-2-ynylamino]pentanedioic acid
CID 136109156
(S)-2-{4-[(2,7-Dimethyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-2-fluoro-benzoylamino}-pentanedioic acid
CID 135485653

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid (CID 135415306) is (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid is C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCCS(=O)(=O)NC(=O)c2ccccc2)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid?
The InChIKey is KAELIYIACHZOOI-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H32FN5O7S/c1-4-14-39(19-23-17-26-29(16-20(23)2)35-21(3)36-32(26)42)24-12-13-25(27(34)18-24)31(41)37-28(33(43)44)11-8-15-47(45,46)38-30(40)22-9-6-5-7-10-22/h1,5-7,9-10,12-13,16-18,28H,8,11,14-15,19H2,2-3H3,(H,37,41)(H,38,40)(H,43,44)(H,35,36,42)/t28-/m0/s1.
What are the key properties of (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid?
(2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid has a molecular weight of 661.71 g/mol, XLogP of 3.04, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(benzoylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid is sourced from PubChem (CID 135415306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).