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

C28H30FN5O7S — CID 135426959

IUPAC(2S)-5-(acetylsulfamoyl)-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(C)=O)C(=O)O)c(F)c1
InChIInChI=1S/C28H30FN5O7S/c1-5-10-34(15-19-13-22-25(12-16(19)2)30-17(3)31-27(22)37)20-8-9-21(23(29)14-20)26(36)32-24(28(38)39)7-6-11-42(40,41)33-18(4)35/h1,8-9,12-14,24H,6-7,10-11,15H2,2-4H3,(H,32,36)(H,33,35)(H,38,39)(H,30,31,37)/t24-/m0/s1
InChIKeyBLWSJJILTQSUCR-DEOSSOPVSA-N
MW599.64 g/mol
LogP1.75
Rot. Bonds12

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

(2S)-5-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid (PubChem CID 135426959) has the molecular formula C28H30FN5O7S and a molecular weight of 599.64 g/mol. Its IUPAC name is (2S)-5-(acetylsulfamoyl)-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-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid
PubChem CID135426959
Molecular FormulaC28H30FN5O7S
Molecular Weight599.64 g/mol
Exact Mass599.18
IUPAC Name(2S)-5-(acetylsulfamoyl)-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(C)=O)C(=O)O)c(F)c1
InChIInChI=1S/C28H30FN5O7S/c1-5-10-34(15-19-13-22-25(12-16(19)2)30-17(3)31-27(22)37)20-8-9-21(23(29)14-20)26(36)32-24(28(38)39)7-6-11-42(40,41)33-18(4)35/h1,8-9,12-14,24H,6-7,10-11,15H2,2-4H3,(H,32,36)(H,33,35)(H,38,39)(H,30,31,37)/t24-/m0/s1
InChIKeyBLWSJJILTQSUCR-DEOSSOPVSA-N
XLogP1.75
TPSA178.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-(acetylsulfamoyl)-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-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid (CID 135426959) is (2S)-5-(acetylsulfamoyl)-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-(acetylsulfamoyl)-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-(acetylsulfamoyl)-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(C)=O)C(=O)O)c(F)c1.
What is the InChIKey of (2S)-5-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid?
The InChIKey is BLWSJJILTQSUCR-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30FN5O7S/c1-5-10-34(15-19-13-22-25(12-16(19)2)30-17(3)31-27(22)37)20-8-9-21(23(29)14-20)26(36)32-24(28(38)39)7-6-11-42(40,41)33-18(4)35/h1,8-9,12-14,24H,6-7,10-11,15H2,2-4H3,(H,32,36)(H,33,35)(H,38,39)(H,30,31,37)/t24-/m0/s1.
What are the key properties of (2S)-5-(acetylsulfamoyl)-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]pentanoic acid?
(2S)-5-(acetylsulfamoyl)-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 599.64 g/mol, XLogP of 1.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(acetylsulfamoyl)-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 135426959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).